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

• ChemBase编号: 634695
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(C2N(C(=O)Nc3cc4nc(sc4cc3)C)CCC2)c(onc1C)C
• Canonical SMILES: Cc1nc2c(s1)ccc(c2)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C18H20N4O2S/c1-10-17(11(2)24-21-10)15-5-4-8-22(15)18(23)20-13-6-7-16-14(9-13)19-12(3)25-16/h6-7,9,15H,4-5,8H2,1-3H3,(H,20,23)
• InChIKey: NSJUAUGOMSUXAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.849686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4724703
• LogD (pH = 7.4): 2.4735527
• Log P: 2.473568
• 摩尔折射率: 97.9095 cm^3
• 极化性: 37.30053 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.4
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2