5-{1-[2-(furan-2-yl)-2-oxoacetyl]pyrrolidin-2-yl}-N-methyl-N-(2-methylpropyl)thiophene-2-carboxamide

• ChemBase编号: 418455
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: C(=O)(N1C(c2sc(C(=O)N(CC(C)C)C)cc2)CCC1)C(=O)c1occc1
• Canonical SMILES: CC(CN(C(=O)c1ccc(s1)C1CCCN1C(=O)C(=O)c1ccco1)C)C
• InChI: InChI=1S/C20H24N2O4S/c1-13(2)12-21(3)19(24)17-9-8-16(27-17)14-6-4-10-22(14)20(25)18(23)15-7-5-11-26-15/h5,7-9,11,13-14H,4,6,10,12H2,1-3H3
• InChIKey: PGIISSSELMBXER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(furan-2-yl)-2-oxoacetyl]pyrrolidin-2-yl}-N-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(furan-2-yl)-2-oxoacetyl]pyrrolidin-2-yl}-N-methyl-N-(2-methylpropyl)thiophene-2-carboxamide
• 别名: 5-{1-[2-furyl(oxo)acetyl]-2-pyrrolidinyl}-N-isobutyl-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9687977
• LogD (pH = 7.4): 2.9687977
• Log P: 2.9687977
• 摩尔折射率: 103.376 cm^3
• 极化性: 39.148266 Å^3
• 极化表面积: 70.83 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: 4
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.59
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6