2-(dimethyl-1,2-oxazol-4-yl)-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 655023
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)N1C(c2c(onc2C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1c(C)noc1C)Nc1snnc1c1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-11-15(12(2)25-21-11)14-9-6-10-23(14)18(24)19-17-16(20-22-26-17)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10H2,1-2H3,(H,19,24)
• InChIKey: ISMDOTRVDJODRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.4356575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.997998
• LogD (pH = 7.4): 2.994303
• Log P: 2.9980867
• 摩尔折射率: 100.6202 cm^3
• 极化性: 38.14853 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3