N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 578269
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c([nH]c2c1cc(C(=O)N(CCN(C1CCCC1)C)C)cc2)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1ccc2c(c1)nc([nH]2)C)C
• InChI: InChI=1S/C18H26N4O/c1-13-19-16-9-8-14(12-17(16)20-13)18(23)22(3)11-10-21(2)15-6-4-5-7-15/h8-9,12,15H,4-7,10-11H2,1-3H3,(H,19,20)
• InChIKey: CJOICOYIJBEJFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.206018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.57973
• LogD (pH = 7.4): 0.07420818
• Log P: 2.0539076
• 摩尔折射率: 92.7133 cm^3
• 极化性: 36.62558 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.44
• LOG S: -2.72
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5