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

• ChemBase编号: 413850
• 分子式: C26H30N2O7
• 平均质量: 482.5256
• 单一同位素质量: 482.20530131
• SMILES: c12c(c(cc(=O)n1CCN(C(=O)COc1ccc(C(=O)C)cc1)CC2)OC1CCCC1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(OC2CCCC2)cc(=O)n2c1CCN(CC2)C(=O)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C26H30N2O7/c1-17(29)18-7-9-19(10-8-18)34-16-24(31)27-12-11-21-25(26(32)33-2)22(35-20-5-3-4-6-20)15-23(30)28(21)14-13-27/h7-10,15,20H,3-6,11-14,16H2,1-2H3
• InChIKey: ZPBHDOCLZJKZLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[2-(4-acetylphenoxy)acetyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,3H,4H,5H,7H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• IUPAC传统名: methyl 3-[2-(4-acetylphenoxy)acetyl]-9-(cyclopentyloxy)-7-oxo-1H,2H,4H,5H-pyrido[1,2-d][1,4]diazepine-10-carboxylate
• 别名: methyl 3-[(4-acetylphenoxy)acetyl]-9-(cyclopentyloxy)-7-oxo-1,2,3,4,5,7-hexahydropyrido[1,2-d][1,4]diazepine-10-carboxylate

理论计算性质

JChem

• Acid pKa: 16.091295
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1771244
• LogD (pH = 7.4): 1.1771244
• Log P: 1.1771244
• 摩尔折射率: 129.3891 cm^3
• 极化性: 49.16078 Å^3
• 极化表面积: 102.45 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: 2.69
• LOG S: -2.8
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 7