9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(1-methylcyclohexanecarbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 689015
• Molecular Formular: C24H33N5O5
• Molecular Mass: 471.54932
• Monoisotopic Mass: 471.24816918
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)C1(C)CCCCC1)CC2)C(=O)N(Cc1nonc1C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1nonc1C)C)CCN(CC2)C(=O)C1(C)CCCCC1
• InChI: InChI=1S/C24H33N5O5/c1-16-17(26-34-25-16)15-27(3)22(31)21-18-8-11-28(23(32)24(2)9-6-5-7-10-24)12-13-29(18)20(30)14-19(21)33-4/h14H,5-13,15H2,1-4H3
• InChIKey: FDADQHLALRFRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(1-methylcyclohexanecarbonyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-(1-methylcyclohexanecarbonyl)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-N-methyl-3-[(1-methylcyclohexyl)carbonyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.2047238
• LogD (pH = 7.4): 0.20473048
• Log P: 0.20473057
• Molar Refractivity: 128.2132 cm^3
• Polarizability: 47.62256 Å^3
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.06
• LOG S: -1.97
• Polar Surface Area: 110.77 Å^2
• Rotatable Bonds: 4