2-cyclopentyl-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide

• ChemBase编号: 750218
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c([nH]cc1)CNC(=O)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCc1ncc[nH]1
• InChI: InChI=1S/C17H21N3O/c21-17(20-12-15-18-10-11-19-15)16(14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,10-11,14,16H,4-5,8-9,12H2,(H,18,19)(H,20,21)
• InChIKey: XSZQWYVSJAXJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
• 别名: 2-cyclopentyl-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.56747
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7734534
• LogD (pH = 7.4): 2.381845
• Log P: 2.4068825
• 摩尔折射率: 82.1028 cm^3
• 极化性: 31.945614 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.03
• LOG S: -3.0
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5