9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide

• ChemBase ID: 348127
• Molecular Formular: C25H30N4O4S
• Molecular Mass: 482.5951
• Monoisotopic Mass: 482.19877646
• SMILES: c1(c2n(c(=O)cc1OC)CCN(CC2)Cc1cc(c(cc1)OC)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1cscn1)C)CCN(CC2)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C25H30N4O4S/c1-17-11-18(5-6-21(17)32-3)13-28-8-7-20-24(22(33-4)12-23(30)29(20)10-9-28)25(31)27(2)14-19-15-34-16-26-19/h5-6,11-12,15-16H,7-10,13-14H2,1-4H3
• InChIKey: DCZPOMJBOHMDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC Traditional name: 9-methoxy-3-[(4-methoxy-3-methylphenyl)methyl]-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• Synonyms: 9-methoxy-3-(4-methoxy-3-methylbenzyl)-N-methyl-7-oxo-N-(1,3-thiazol-4-ylmethyl)-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): -0.53268737
• LogD (pH = 7.4): 1.044011
• Log P: 1.3271203
• Molar Refractivity: 134.6021 cm^3
• Polarizability: 50.479244 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.97
• LOG S: -2.74
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 5