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

• ChemBase编号: 758188
• 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)CCc1c(ncs1)C)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C17H20N4O2S/c1-11-15(24-10-19-11)6-7-16(22)18-9-12-4-5-13-14(8-12)21(3)17(23)20(13)2/h4-5,8,10H,6-7,9H2,1-3H3,(H,18,22)
• InChIKey: MREUDKJVRCWXLH-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]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-[(1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.006974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3812007
• LogD (pH = 7.4): 1.3815298
• Log P: 1.3815341
• 摩尔折射率: 93.2047 cm^3
• 极化性: 35.175327 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: 1.16
• LOG S: -2.7
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5