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

• ChemBase编号: 601666
• 分子式: C22H25N3O7S
• 平均质量: 475.5148
• 单一同位素质量: 475.14132116
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CN1C(=O)OCC1)CC2)OCCc1sccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCc2cccs2)cc(=O)n2c1CCN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C22H25N3O7S/c1-30-21(28)20-16-4-6-23(19(27)14-24-9-11-32-22(24)29)7-8-25(16)18(26)13-17(20)31-10-5-15-3-2-12-33-15/h2-3,12-13H,4-11,14H2,1H3
• InChIKey: UAZZCKUZYXOJTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-oxo-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-[2-(thiophen-2-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-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-[2-(thiophen-2-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 7-oxo-3-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-9-[2-(2-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: 18.371908
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.24004617
• LogD (pH = 7.4): 0.24004617
• Log P: 0.24004617
• 摩尔折射率: 120.3337 cm^3
• 极化性: 45.35703 Å^3
• 极化表面积: 105.69 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: 7
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.88
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 7