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

• ChemBase编号: 367715
• 分子式: C20H18N4OS
• 平均质量: 362.44812
• 单一同位素质量: 362.12013222
• SMILES: n1c(scc1CN(C(=O)c1cc2nc([nH]c2cc1)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc([nH]2)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N4OS/c1-13-21-17-9-8-15(10-18(17)22-13)20(25)24(2)11-16-12-26-19(23-16)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,21,22)
• InChIKey: ICZVALYGCMWHJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.202741
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8886113
• LogD (pH = 7.4): 3.1649303
• Log P: 3.1700692
• 摩尔折射率: 112.6814 cm^3
• 极化性: 40.573208 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.05
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4