1-(2-hydroxyethyl)-N-propyl-N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 652126
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N(Cc1cnccc1)CCC)c2
• Canonical SMILES: CCCN(C(=O)c1ccc2c(c1)ncn2CCO)Cc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c1-2-8-22(13-15-4-3-7-20-12-15)19(25)16-5-6-18-17(11-16)21-14-23(18)9-10-24/h3-7,11-12,14,24H,2,8-10,13H2,1H3
• InChIKey: HJQHAKOYSZRLTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-propyl-N-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-propyl-N-(pyridin-3-ylmethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-propyl-N-(pyridin-3-ylmethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.340739
• LogD (pH = 7.4): 1.4753041
• Log P: 1.4772015
• 摩尔折射率: 96.7576 cm^3
• 极化性: 37.75846 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.87
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 7