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

• ChemBase编号: 395937
• 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(cs1)C(C)C)C
• Canonical SMILES: O=C(c1scc(n1)C(C)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H20N4O2S/c1-10(2)12-9-24-16(19-12)15(22)18-8-11-5-6-13-14(7-11)21(4)17(23)20(13)3/h5-7,9-10H,8H2,1-4H3,(H,18,22)
• InChIKey: LYXHRJQNPRSGAC-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]-4-(propan-2-yl)-1,3-thiazole-2-carboxamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-4-isopropyl-1,3-thiazole-2-carboxamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-4-isopropyl-1,3-thiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.32928
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4454272
• LogD (pH = 7.4): 2.4454231
• Log P: 2.4454277
• 摩尔折射率: 93.2928 cm^3
• 极化性: 34.986706 Å^3
• 极化表面积: 65.54 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: 2.55
• LOG S: -3.89
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4