N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 495163
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)c1nc(sc1)CCC)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H20N4O2S/c1-4-5-15-19-12(10-24-15)16(22)18-9-11-6-7-13-14(8-11)21(3)17(23)20(13)2/h6-8,10H,4-5,9H2,1-3H3,(H,18,22)
• InChIKey: VRIQNAFDHUXHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.569495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3470078
• LogD (pH = 7.4): 2.34701
• Log P: 2.34701
• 摩尔折射率: 93.3193 cm^3
• 极化性: 34.98195 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.41
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5