3-(2,3-dimethoxyphenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 401030
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n1c(NC(=O)N2CC(c3c(c(OC)ccc3)OC)CC2)snc1C
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C16H20N4O3S/c1-10-17-15(24-19-10)18-16(21)20-8-7-11(9-20)12-5-4-6-13(22-2)14(12)23-3/h4-6,11H,7-9H2,1-3H3,(H,17,18,19,21)
• InChIKey: CVZGUFZJPBKVTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: 3-(2,3-dimethoxyphenyl)-N-(3-methyl-1,2,4-thiadiazol-5-yl)-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.234338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.432059
• LogD (pH = 7.4): 2.4314592
• Log P: 2.4320729
• 摩尔折射率: 93.5445 cm^3
• 极化性: 34.538452 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.88
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 4