5-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 643156
• 分子式: C20H19N3O3S
• 平均质量: 381.44816
• 单一同位素质量: 381.11471248
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)c(noc1C)c1ccccc1
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C20H19N3O3S/c1-12-17(18(22-26-12)13-6-3-2-4-7-13)20(25)23-11-5-8-14(23)15-9-10-16(27-15)19(21)24/h2-4,6-7,9-10,14H,5,8,11H2,1H3,(H2,21,24)
• InChIKey: XTYXIOOTWOWHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-{1-[(5-methyl-3-phenyl-4-isoxazolyl)carbonyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.84
• LOG S: -4.41
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 103.8619 cm^3
• 极化性: 39.613327 Å^3
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.490465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9544184
• LogD (pH = 7.4): 2.9544196
• Log P: 2.9544194