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

• ChemBase编号: 378864
• 分子式: C25H27N3O4S2
• 平均质量: 497.62958
• 单一同位素质量: 497.14429836
• SMILES: c1(c2n(c(=O)cc1OC)CCN(C(=O)c1c(SC)cccc1)CC2)C(=O)N(Cc1cscc1)C
• Canonical SMILES: COc1cc(=O)n2c(c1C(=O)N(Cc1ccsc1)C)CCN(CC2)C(=O)c1ccccc1SC
• InChI: InChI=1S/C25H27N3O4S2/c1-26(15-17-9-13-34-16-17)25(31)23-19-8-10-27(11-12-28(19)22(29)14-20(23)32-2)24(30)18-6-4-5-7-21(18)33-3/h4-7,9,13-14,16H,8,10-12,15H2,1-3H3
• InChIKey: HVXFXNKNFIOQQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-N-methyl-3-[2-(methylsulfanyl)benzoyl]-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-N-methyl-3-[2-(methylsulfanyl)benzoyl]-7-oxo-N-(thiophen-3-ylmethyl)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxamide
• 别名: 9-methoxy-N-methyl-3-[2-(methylthio)benzoyl]-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

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9963586
• LogD (pH = 7.4): 1.9963602
• Log P: 1.9963602
• 摩尔折射率: 138.6053 cm^3
• 极化性: 51.43367 Å^3
• 极化表面积: 70.16 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: 0
• Log P: 2.27
• LOG S: -4.69
• 极化表面积: 71.85 Å^2
• 可自由旋转的化学键: 4