N-(dimethyl-1,2-oxazol-4-yl)-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 671572
• 分子式: C20H22N4O3S
• 平均质量: 398.47868
• 单一同位素质量: 398.14126158
• SMILES: C(=O)(N1C(c2sc(C(=O)Nc3c(onc3C)C)cc2)CCC1)c1n(ccc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1cccn1C)Nc1c(C)noc1C
• InChI: InChI=1S/C20H22N4O3S/c1-12-18(13(2)27-22-12)21-19(25)17-9-8-16(28-17)14-6-5-11-24(14)20(26)15-7-4-10-23(15)3/h4,7-10,14H,5-6,11H2,1-3H3,(H,21,25)
• InChIKey: YOHKBXTVCWTFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-5-[1-(1-methyl-1H-pyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-5-[1-(1-methylpyrrole-2-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(3,5-dimethyl-4-isoxazolyl)-5-{1-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.914115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.517338
• LogD (pH = 7.4): 2.5050783
• Log P: 2.5175197
• 摩尔折射率: 109.6773 cm^3
• 极化性: 39.731915 Å^3
• 极化表面积: 80.37 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: 1.38
• LOG S: -3.28
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 4