2-(dimethyl-1,2-oxazol-4-yl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 538426
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: c12c(NC(=O)N3C(c4c(onc4C)C)CCC3)c(ccc1nsn2)C
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C17H19N5O2S/c1-9-6-7-12-16(21-25-20-12)15(9)18-17(23)22-8-4-5-13(22)14-10(2)19-24-11(14)3/h6-7,13H,4-5,8H2,1-3H3,(H,18,23)
• InChIKey: LWAHGTRVAXTEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-(5-methyl-2,1,3-benzothiadiazol-4-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.400721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8672867
• LogD (pH = 7.4): 2.867286
• Log P: 2.8673277
• 摩尔折射率: 97.9217 cm^3
• 极化性: 36.500076 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.45
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 2