9-methoxy-3-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-N-(3-methylbutyl)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 417333
• Molecular Formular: C20H27N5O5
• Molecular Mass: 417.45888
• Monoisotopic Mass: 417.20121899
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1nonc1C)CC2)OC)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCCC(C)C)CCN(CC2)C(=O)c1nonc1C
• InChI: InChI=1S/C20H27N5O5/c1-12(2)5-7-21-19(27)17-14-6-8-24(20(28)18-13(3)22-30-23-18)9-10-25(14)16(26)11-15(17)29-4/h11-12H,5-10H2,1-4H3,(H,21,27)
• InChIKey: KXGCQASJTWRWCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7028265
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.6434654
• LogD (pH = 7.4): -0.6434642
• Log P: -0.64346415
• Molar Refractivity: 112.2436 cm^3
• Polarizability: 40.828964 Å^3
• Polar Surface Area: 117.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.32
• LOG S: -3.88
• Polar Surface Area: 119.56 Å^2
• Rotatable Bonds: 4