N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 600316
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: n1c([nH]c2c1cc(C(=O)NCCc1ccc(N(C)C)cc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H22N4O2/c1-23(2)15-6-3-13(4-7-15)9-10-20-19(25)14-5-8-16-17(11-14)22-18(12-24)21-16/h3-8,11,24H,9-10,12H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: AVEGEUHSEAFUOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(hydroxymethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-{2-[4-(dimethylamino)phenyl]ethyl}-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.705023
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6477097
• LogD (pH = 7.4): 1.7590419
• Log P: 1.7608153
• 摩尔折射率: 98.8827 cm^3
• 极化性: 38.038284 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: 3
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.89
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6