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

• ChemBase编号: 527354
• 分子式: C21H27N3O7
• 平均质量: 433.45498
• 单一同位素质量: 433.18490022
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)CN1C(=O)OCC1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H27N3O7/c1-29-20(27)19-15-6-7-22(18(26)13-23-10-11-30-21(23)28)8-9-24(15)17(25)12-16(19)31-14-4-2-3-5-14/h12,14H,2-11,13H2,1H3
• InChIKey: ANXUEZJLDCGFDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-(cyclopentyloxy)-7-oxo-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 9-(cyclopentyloxy)-7-oxo-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 9-(cyclopentyloxy)-7-oxo-3-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-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): -0.33126765
• LogD (pH = 7.4): -0.33126765
• Log P: -0.33126765
• 摩尔折射率: 110.379 cm^3
• 极化性: 41.95788 Å^3
• 极化表面积: 105.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.28
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 5