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

• ChemBase编号: 341042
• 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)CSc1ccccc1)CC2)OCCc1cscc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2ccsc2)cc(=O)n2c1CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C25H26N2O5S2/c1-31-25(30)24-20-7-10-26(23(29)17-34-19-5-3-2-4-6-19)11-12-27(20)22(28)15-21(24)32-13-8-18-9-14-33-16-18/h2-6,9,14-16H,7-8,10-13,17H2,1H3
• InChIKey: WLTWFCHBJBSTRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[2-(phenylsulfanyl)acetyl]-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 7-oxo-3-[2-(phenylsulfanyl)acetyl]-9-[2-(thiophen-3-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[(phenylthio)acetyl]-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

• Acid pKa: 18.831455
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5329058
• LogD (pH = 7.4): 2.5329058
• Log P: 2.5329058
• 摩尔折射率: 135.4898 cm^3
• 极化性: 51.134575 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.66
• LOG S: -5.2
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 8