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

• ChemBase编号: 444080
• 分子式: C25H25N3O5S
• 平均质量: 479.5481
• 单一同位素质量: 479.15149192
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CSc1ccccc1)CC2)OCc1ncccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(CC2)C(=O)CSc1ccccc1
• InChI: InChI=1S/C25H25N3O5S/c1-32-25(31)24-20-10-12-27(23(30)17-34-19-8-3-2-4-9-19)13-14-28(20)22(29)15-21(24)33-16-18-7-5-6-11-26-18/h2-9,11,15H,10,12-14,16-17H2,1H3
• InChIKey: MBYAMKOPUNGIPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 130.9499 cm^3
• 极化性: 49.806858 Å^3
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.831455
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3197279
• LogD (pH = 7.4): 1.327502
• Log P: 1.3276021

Provided by Chembridge

• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 0
• Log P: 2.19
• LOG S: -4.27