3-{[2-(difluoromethoxy)phenyl]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: 465355
• 分子式: C24H25F2N3O4S
• 平均质量: 489.5348064
• 单一同位素质量: 489.15338374
• SMILES: c12c(c(cc(=O)n1CCN(Cc1c(OC(F)F)cccc1)CC2)OC)C(=O)NCc1cscc1
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)NCc1cscc1)CCN(CC2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C24H25F2N3O4S/c1-32-20-12-21(30)29-10-9-28(14-17-4-2-3-5-19(17)33-24(25)26)8-6-18(29)22(20)23(31)27-13-16-7-11-34-15-16/h2-5,7,11-12,15,24H,6,8-10,13-14H2,1H3,(H,27,31)
• InChIKey: MAKAIQYNWKDXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(difluoromethoxy)phenyl]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-{[2-(difluoromethoxy)phenyl]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-[2-(difluoromethoxy)benzyl]-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: 14.805136
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4708682
• LogD (pH = 7.4): 2.4995217
• Log P: 2.5569584
• 摩尔折射率: 127.0927 cm^3
• 极化性: 47.245754 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.22
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7