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

• ChemBase编号: 331386
• 分子式: C24H27N3O4S
• 平均质量: 453.55388
• 单一同位素质量: 453.17222736
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(OC)ccc1)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H27N3O4S/c1-30-19-5-3-4-17(12-19)15-26-8-6-20-23(24(29)25-14-18-7-11-32-16-18)21(31-2)13-22(28)27(20)10-9-26/h3-5,7,11-13,16H,6,8-10,14-15H2,1-2H3,(H,25,29)
• InChIKey: PICJVTUUZAMOKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-3-[(3-methoxyphenyl)methyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• IUPAC传统名: 9-methoxy-3-[(3-methoxyphenyl)methyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-3-(3-methoxybenzyl)-7-oxo-N-(3-thienylmethyl)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxamide

理论计算性质

JChem

• Acid pKa: 14.947976
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.10941986
• LogD (pH = 7.4): 1.4022568
• Log P: 1.6302001
• 摩尔折射率: 127.0838 cm^3
• 极化性: 47.73674 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.88
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5