N-[(4-ethylphenyl)methyl]-1-(1H-imidazol-1-ylmethyl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide

• ChemBase编号: 350562
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C1(C(=O)N(Cc2ccc(cc2)CC)CCOC)(CC1)Cn1cncc1
• Canonical SMILES: COCCN(C(=O)C1(CC1)Cn1cncc1)Cc1ccc(cc1)CC
• InChI: InChI=1S/C20H27N3O2/c1-3-17-4-6-18(7-5-17)14-23(12-13-25-2)19(24)20(8-9-20)15-22-11-10-21-16-22/h4-7,10-11,16H,3,8-9,12-15H2,1-2H3
• InChIKey: BESCYRLNYHUERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-1-(1H-imidazol-1-ylmethyl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-1-(imidazol-1-ylmethyl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
• 别名: N-(4-ethylbenzyl)-1-(1H-imidazol-1-ylmethyl)-N-(2-methoxyethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.172672
• LogD (pH = 7.4): 2.6369784
• Log P: 2.7046196
• 摩尔折射率: 98.8807 cm^3
• 极化性: 38.083305 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: 2.94
• LOG S: -4.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 9