methyl 3-[4-(methylsulfanyl)benzoyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate

• ChemBase编号: 551783
• 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)c1ccc(SC)cc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCn2c(CC1)c(C(=O)OC)c(cc2=O)OCCc1ccsc1
• InChI: InChI=1S/C25H26N2O5S2/c1-31-25(30)23-20-7-10-26(24(29)18-3-5-19(33-2)6-4-18)11-12-27(20)22(28)15-21(23)32-13-8-17-9-14-34-16-17/h3-6,9,14-16H,7-8,10-13H2,1-2H3
• InChIKey: UYMKGVBSSSKTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[4-(methylsulfanyl)benzoyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[4-(methylsulfanyl)benzoyl]-7-oxo-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[4-(methylthio)benzoyl]-7-oxo-9-[2-(3-thienyl)ethoxy]-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): 3.0238392
• LogD (pH = 7.4): 3.0238392
• Log P: 3.0238392
• 摩尔折射率: 136.5138 cm^3
• 极化性: 50.920044 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: 3.4
• LOG S: -5.97
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6