N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 722333
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1CN(CC1)CCCOC)cc2)C
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C18H26N4O2/c1-13-20-16-5-4-15(10-17(16)21-13)18(23)19-11-14-6-8-22(12-14)7-3-9-24-2/h4-5,10,14H,3,6-9,11-12H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: UDTMDWOWFOWQCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.36
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 0.88

JChem

• 摩尔折射率: 94.8625 cm^3
• 极化性: 37.304432 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.2147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0977006
• LogD (pH = 7.4): -1.4888712
• Log P: 0.55426425