3-cyclopropaneamido-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

• ChemBase编号: 467620
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c(nns1)C)CN(C(=O)c1cc(NC(=O)C2CC2)c(cc1)C)C
• Canonical SMILES: O=C(C1CC1)Nc1cc(ccc1C)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C17H20N4O2S/c1-10-4-5-13(8-14(10)18-16(22)12-6-7-12)17(23)21(3)9-15-11(2)19-20-24-15/h4-5,8,12H,6-7,9H2,1-3H3,(H,18,22)
• InChIKey: MRKIAYICOYGNML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropaneamido-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• IUPAC传统名: 3-cyclopropaneamido-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide
• 别名: 3-[(cyclopropylcarbonyl)amino]-N,4-dimethyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.791196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3791857
• LogD (pH = 7.4): 2.3791864
• Log P: 2.3791866
• 摩尔折射率: 95.5194 cm^3
• 极化性: 34.772625 Å^3
• 极化表面积: 75.19 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: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.24
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5