2-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 755493
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: n1c([nH]c2c1cc(C(=O)NCc1nc(cs1)c1ccccc1)cc2)CO
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c24-10-17-21-14-7-6-13(8-15(14)22-17)19(25)20-9-18-23-16(11-26-18)12-4-2-1-3-5-12/h1-8,11,24H,9-10H2,(H,20,25)(H,21,22)
• InChIKey: VPFKSZZURNOFJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-(hydroxymethyl)-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.7015705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1172945
• LogD (pH = 7.4): 2.1288035
• Log P: 2.1291451
• 摩尔折射率: 98.9987 cm^3
• 极化性: 40.09514 Å^3
• 极化表面积: 90.9 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: 2.09
• LOG S: -3.63
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5