4-[(3-chlorophenyl)methyl]-1-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-5-one

• ChemBase编号: 334899
• 分子式: C19H25ClN2O
• 平均质量: 332.8676
• 单一同位素质量: 332.16554111
• SMILES: N1(C(=O)CCN(CC2CC=CCC2)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CN1CCN(CCC1=O)CC1CCC=CC1
• InChI: InChI=1S/C19H25ClN2O/c20-18-8-4-7-17(13-18)15-22-12-11-21(10-9-19(22)23)14-16-5-2-1-3-6-16/h1-2,4,7-8,13,16H,3,5-6,9-12,14-15H2
• InChIKey: ICHMNWRKRSNYAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-chlorophenyl)methyl]-1-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-chlorophenyl)methyl]-1-(cyclohex-3-en-1-ylmethyl)-1,4-diazepan-5-one
• 别名: 4-(3-chlorobenzyl)-1-(3-cyclohexen-1-ylmethyl)-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): 0.2714201
• LogD (pH = 7.4): 1.8803467
• Log P: 3.4549296
• 摩尔折射率: 96.6977 cm^3
• 极化性: 37.162575 Å^3
• 极化表面积: 23.55 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: 4.5
• LOG S: -2.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4