2-(hydroxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 349200
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1c([nH]c2c1cc(C(=O)NCCC1N(CCC1)C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCC1CCCN1C
• InChI: InChI=1S/C16H22N4O2/c1-20-8-2-3-12(20)6-7-17-16(22)11-4-5-13-14(9-11)19-15(10-21)18-13/h4-5,9,12,21H,2-3,6-8,10H2,1H3,(H,17,22)(H,18,19)
• InChIKey: AONMLPIZCAUXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.722248
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.155261
• LogD (pH = 7.4): -1.7198547
• Log P: 0.035523057
• 摩尔折射率: 85.1822 cm^3
• 极化性: 33.623604 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.11
• LOG S: -2.81
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 5