N'-(2-ethoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanediamide

• ChemBase编号: 767915
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: c1(c(nns1)C)CN(C(=O)CC(=O)Nc1c(OCC)cccc1)C
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C16H20N4O3S/c1-4-23-13-8-6-5-7-12(13)17-15(21)9-16(22)20(3)10-14-11(2)18-19-24-14/h5-8H,4,9-10H2,1-3H3,(H,17,21)
• InChIKey: UUNLZTGHMUUQOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]propanediamide
• 别名: N'-(2-ethoxyphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.159123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5197502
• LogD (pH = 7.4): 1.5197439
• Log P: 1.5197512
• 摩尔折射率: 93.3787 cm^3
• 极化性: 34.655907 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.16
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7