1-(4-tert-butylbenzoyl)-4-[(3-chlorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 493029
• 分子式: C23H27ClN2O2
• 平均质量: 398.92568
• 单一同位素质量: 398.17610579
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C23H27ClN2O2/c1-23(2,3)19-9-7-18(8-10-19)22(28)25-12-11-21(27)26(14-13-25)16-17-5-4-6-20(24)15-17/h4-10,15H,11-14,16H2,1-3H3
• InChIKey: SIGIMROCORSKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylbenzoyl)-4-[(3-chlorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(4-tert-butylbenzoyl)-4-[(3-chlorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-(4-tert-butylbenzoyl)-4-(3-chlorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.328693
• LogD (pH = 7.4): 4.328693
• Log P: 4.328693
• 摩尔折射率: 113.4437 cm^3
• 极化性: 43.427967 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.6
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4