2-cyclopentyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-phenylacetamide

• ChemBase编号: 531210
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1c([nH]c2c1c(ccc2)C)CCNC(=O)C(c1ccccc1)C1CCCC1
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCCc1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C23H27N3O/c1-16-8-7-13-19-22(16)26-20(25-19)14-15-24-23(27)21(18-11-5-6-12-18)17-9-3-2-4-10-17/h2-4,7-10,13,18,21H,5-6,11-12,14-15H2,1H3,(H,24,27)(H,25,26)
• InChIKey: LXLUBYHPCQSNKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-phenylacetamide
• 别名: 2-cyclopentyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.314957
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.18058
• LogD (pH = 7.4): 4.553988
• Log P: 4.562045
• 摩尔折射率: 107.7991 cm^3
• 极化性: 43.10502 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.62
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 6