methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 322154
• 分子式: C25H26N2O5S2
• 平均质量: 498.61434
• 单一同位素质量: 498.12831394
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)Cc1ccc(SC)cc1)CC2)OCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2cscc2)cc(=O)n2c1CCN(CC2)C(=O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C25H26N2O5S2/c1-31-25(30)24-20-7-9-26(22(28)13-17-3-5-19(33-2)6-4-17)10-11-27(20)23(29)14-21(24)32-15-18-8-12-34-16-18/h3-6,8,12,14,16H,7,9-11,13,15H2,1-2H3
• InChIKey: BGQGJJPSLJNXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-{2-[4-(methylsulfanyl)phenyl]acetyl}-7-oxo-9-(thiophen-3-ylmethoxy)-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-{[4-(methylthio)phenyl]acetyl}-7-oxo-9-(3-thienylmethoxy)-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7153435
• LogD (pH = 7.4): 2.7153435
• Log P: 2.7153435
• 摩尔折射率: 135.8102 cm^3
• 极化性: 51.205666 Å^3
• 极化表面积: 76.15 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: 0
• Log P: 4.68
• LOG S: -5.57
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6