3-(3-chlorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-phenylpropanamide

• ChemBase编号: 574118
• 分子式: C23H26ClN3O
• 平均质量: 395.92504
• 单一同位素质量: 395.17644015
• SMILES: C(=O)(CC(c1cc(Cl)ccc1)c1ccccc1)N(CCCc1n(ccn1)C)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)N(CCCc1nccn1C)C
• InChI: InChI=1S/C23H26ClN3O/c1-26-15-13-25-22(26)12-7-14-27(2)23(28)17-21(18-8-4-3-5-9-18)19-10-6-11-20(24)16-19/h3-6,8-11,13,15-16,21H,7,12,14,17H2,1-2H3
• InChIKey: KQLDCDAENOGHPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-phenylpropanamide
• IUPAC传统名: 3-(3-chlorophenyl)-N-methyl-N-[3-(1-methylimidazol-2-yl)propyl]-3-phenylpropanamide
• 别名: 3-(3-chlorophenyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-3-phenylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4157977
• LogD (pH = 7.4): 4.1108084
• Log P: 4.1493597
• 摩尔折射率: 114.2761 cm^3
• 极化性: 44.049595 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.89
• LOG S: -5.41
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 8