N-ethyl-1-(1H-imidazol-1-ylmethyl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 597743
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C1(C(=O)N(Cc2c(OCC=C)cccc2)CC)(CC1)Cn1cncc1
• Canonical SMILES: C=CCOc1ccccc1CN(C(=O)C1(CC1)Cn1cncc1)CC
• InChI: InChI=1S/C20H25N3O2/c1-3-13-25-18-8-6-5-7-17(18)14-23(4-2)19(24)20(9-10-20)15-22-12-11-21-16-22/h3,5-8,11-12,16H,1,4,9-10,13-15H2,2H3
• InChIKey: SAWZIIILPDNMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(1H-imidazol-1-ylmethyl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: N-ethyl-1-(imidazol-1-ylmethyl)-N-{[2-(prop-2-en-1-yloxy)phenyl]methyl}cyclopropane-1-carboxamide
• 别名: N-[2-(allyloxy)benzyl]-N-ethyl-1-(1H-imidazol-1-ylmethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.192044
• LogD (pH = 7.4): 2.6563504
• Log P: 2.7239916
• 摩尔折射率: 98.5695 cm^3
• 极化性: 37.903633 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.04
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9