2-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-phenylacetamide

• ChemBase编号: 777857
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1c(n(c2c1cc(CNC(=O)C(c1ccccc1)C1CCCC1)cc2)C)C
• Canonical SMILES: O=C(C(c1ccccc1)C1CCCC1)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C23H27N3O/c1-16-25-20-14-17(12-13-21(20)26(16)2)15-24-23(27)22(19-10-6-7-11-19)18-8-4-3-5-9-18/h3-5,8-9,12-14,19,22H,6-7,10-11,15H2,1-2H3,(H,24,27)
• InChIKey: FYRUWDXRLCCCDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopentyl-N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-cyclopentyl-N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-2-phenylacetamide
• 别名: 2-cyclopentyl-N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.668961
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4261627
• LogD (pH = 7.4): 4.063232
• Log P: 4.085185
• 摩尔折射率: 108.0689 cm^3
• 极化性: 43.01588 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 3.97
• LOG S: -5.23
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5