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

• ChemBase编号: 367655
• 分子式: C25H30ClN3O5
• 平均质量: 487.9758
• 单一同位素质量: 487.18739876
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)c1ccc(cc1)Cl)CC2)OCCN1CCCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(CC2)C(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C25H30ClN3O5/c1-33-25(32)23-20-9-12-28(24(31)18-5-7-19(26)8-6-18)13-14-29(20)22(30)17-21(23)34-16-15-27-10-3-2-4-11-27/h5-8,17H,2-4,9-16H2,1H3
• InChIKey: ZGROGFBSTAPJPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-chlorobenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-(4-chlorobenzoyl)-7-oxo-9-[2-(piperidin-1-yl)ethoxy]-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-(4-chlorobenzoyl)-7-oxo-9-[2-(1-piperidinyl)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: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0335081
• LogD (pH = 7.4): 0.6294946
• Log P: 2.0751011
• 摩尔折射率: 132.2474 cm^3
• 极化性: 49.759514 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.88
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 6