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

• ChemBase编号: 670388
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c([nH]c2c1cc(C(=O)NCC1CN(CC1)CC=C)cc2)CO
• Canonical SMILES: C=CCN1CCC(C1)CNC(=O)c1ccc2c(c1)nc([nH]2)CO
• InChI: InChI=1S/C17H22N4O2/c1-2-6-21-7-5-12(10-21)9-18-17(23)13-3-4-14-15(8-13)20-16(11-22)19-14/h2-4,8,12,22H,1,5-7,9-11H2,(H,18,23)(H,19,20)
• InChIKey: HSSWSOIQRAGHTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.709123
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5683525
• LogD (pH = 7.4): -0.8463956
• Log P: 0.4552818
• 摩尔折射率: 89.8185 cm^3
• 极化性: 35.225655 Å^3
• 极化表面积: 81.25 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: 3
• Log P: 0.46
• LOG S: -1.89
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6