N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 553136
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(=O)n(c2c(n1C)ccc(c2)CNC(=O)Cc1nc(sc1)C)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C16H18N4O2S/c1-10-18-12(9-23-10)7-15(21)17-8-11-4-5-13-14(6-11)20(3)16(22)19(13)2/h4-6,9H,7-8H2,1-3H3,(H,17,21)
• InChIKey: PMFNOFCLAFLGKL-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.818071
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.180713
• LogD (pH = 7.4): 1.1820537
• Log P: 1.1820709
• 摩尔折射率: 88.1428 cm^3
• 极化性: 33.343037 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: 0.49
• LOG S: -2.03
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 4