N-[(3-chlorophenyl)methyl]-N-cyclopropyl-2-(2-methyl-1H-imidazol-1-yl)propanamide

• ChemBase编号: 737717
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: n1(C(C(=O)N(C2CC2)Cc2cc(Cl)ccc2)C)c(ncc1)C
• Canonical SMILES: Clc1cccc(c1)CN(C(=O)C(n1ccnc1C)C)C1CC1
• InChI: InChI=1S/C17H20ClN3O/c1-12(20-9-8-19-13(20)2)17(22)21(16-6-7-16)11-14-4-3-5-15(18)10-14/h3-5,8-10,12,16H,6-7,11H2,1-2H3
• InChIKey: GMTZVFMNIIOCNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6832387
• LogD (pH = 7.4): 2.4735713
• Log P: 2.682756
• 摩尔折射率: 87.1729 cm^3
• 极化性: 33.73391 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.23
• LOG S: -3.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5