5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-2-yl}-N-(furan-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 725308
• 分子式: C20H23N3O3S
• 平均质量: 385.47992
• 单一同位素质量: 385.14601261
• SMILES: c1(CN2C(c3sc(C(=O)NCc4occc4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1c(C)noc1C)NCc1ccco1
• InChI: InChI=1S/C20H23N3O3S/c1-13-16(14(2)26-22-13)12-23-9-3-6-17(23)18-7-8-19(27-18)20(24)21-11-15-5-4-10-25-15/h4-5,7-8,10,17H,3,6,9,11-12H2,1-2H3,(H,21,24)
• InChIKey: PEYNATDJKUUXOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.722926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62362856
• LogD (pH = 7.4): 2.2959108
• Log P: 2.704514
• 摩尔折射率: 105.2603 cm^3
• 极化性: 39.277847 Å^3
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -4.53
• 极化表面积: 71.51 Å^2
• 可自由旋转的化学键: 6