1-(2-hydroxyethyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 598629
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: n1c(scc1CN(C(=O)c1cc2ncn(c2cc1)CCO)C)C(C)C
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C18H22N4O2S/c1-12(2)17-20-14(10-25-17)9-21(3)18(24)13-4-5-16-15(8-13)19-11-22(16)6-7-23/h4-5,8,10-12,23H,6-7,9H2,1-3H3
• InChIKey: CRIWCBMHDKGCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.456239
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8573925
• LogD (pH = 7.4): 1.9214965
• Log P: 1.9223951
• 摩尔折射率: 97.9702 cm^3
• 极化性: 38.196674 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 0.78
• LOG S: -2.48
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6