N-(2,3-dimethylphenyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 709747
• 分子式: C21H21N3O3S
• 平均质量: 395.47474
• 单一同位素质量: 395.13036255
• SMILES: N1(C(=O)c2nocc2)C(c2sc(C(=O)Nc3c(c(ccc3)C)C)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ccon1)Nc1cccc(c1C)C
• InChI: InChI=1S/C21H21N3O3S/c1-13-5-3-6-15(14(13)2)22-20(25)19-9-8-18(28-19)17-7-4-11-24(17)21(26)16-10-12-27-23-16/h3,5-6,8-10,12,17H,4,7,11H2,1-2H3,(H,22,25)
• InChIKey: SXUUAECNECWHAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(2,3-dimethylphenyl)-5-[1-(3-isoxazolylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 12.579058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.37572
• LogD (pH = 7.4): 4.375717
• Log P: 4.37572
• 摩尔折射率: 110.1135 cm^3
• 极化性: 40.235435 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.27
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4