N-(1H-imidazol-2-ylmethyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide

• ChemBase编号: 385048
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C1(C(=O)NCc2ncc[nH]2)(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C17H21N3O2/c1-22-14-6-4-13(5-7-14)17(8-2-3-9-17)16(21)20-12-15-18-10-11-19-15/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,18,19)(H,20,21)
• InChIKey: CFMNZSLYOYAJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-1-(4-methoxyphenyl)cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.515889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4402107
• LogD (pH = 7.4): 2.0486
• Log P: 2.073638
• 摩尔折射率: 83.9174 cm^3
• 极化性: 32.619854 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5