N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase编号: 626929
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1ccc(c2)OC)CCNC(=O)C1(N2CCCC2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCNC(=O)C1(CCCC1)N1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-26-15-6-7-16-17(14-15)23-18(22-16)8-11-21-19(25)20(9-2-3-10-20)24-12-4-5-13-24/h6-7,14H,2-5,8-13H2,1H3,(H,21,25)(H,22,23)
• InChIKey: POYXQBBZLUKYKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-methoxy-1H-1,3-benzodiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC传统名: N-[2-(5-methoxy-3H-1,3-benzodiazol-2-yl)ethyl]-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• 别名: N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1-pyrrolidin-1-ylcyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.745392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2401332
• LogD (pH = 7.4): 0.6188228
• Log P: 2.2367718
• 摩尔折射率: 100.7983 cm^3
• 极化性: 40.537807 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 6