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

• ChemBase编号: 438559
• 分子式: C23H23F2N3O3S
• 平均质量: 459.5088264
• 单一同位素质量: 459.14281905
• SMILES: c12c(c(cc(=O)n1CCN(CC2)Cc1cc(c(cc1)F)F)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C23H23F2N3O3S/c1-31-20-11-21(29)28-8-7-27(13-15-2-3-17(24)18(25)10-15)6-4-19(28)22(20)23(30)26-12-16-5-9-32-14-16/h2-3,5,9-11,14H,4,6-8,12-13H2,1H3,(H,26,30)
• InChIKey: OJTGYKKATZPKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,4-difluorophenyl)methyl]-9-methoxy-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: 3-[(3,4-difluorophenyl)methyl]-9-methoxy-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 3-(3,4-difluorobenzyl)-9-methoxy-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: 14.5445385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1552285
• LogD (pH = 7.4): 2.0351076
• Log P: 2.0732753
• 摩尔折射率: 121.0534 cm^3
• 极化性: 44.62852 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.72
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 5