2-(hydroxymethyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 483893
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c([nH]c2c1cc(C(=O)NCCOc1c3nc(ccc3ccc1)C)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C21H20N4O3/c1-13-5-6-14-3-2-4-18(20(14)23-13)28-10-9-22-21(27)15-7-8-16-17(11-15)25-19(12-26)24-16/h2-8,11,26H,9-10,12H2,1H3,(H,22,27)(H,24,25)
• InChIKey: MXYBQRQELBJVTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.704095
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5568842
• LogD (pH = 7.4): 1.5723207
• Log P: 1.5727115
• 摩尔折射率: 104.1515 cm^3
• 极化性: 42.279972 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: 1.39
• LOG S: -4.24
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 6