5-[1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 636071
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(C(=O)N2C(c3sc(C(=O)N)cc3)CCC2)c(oc(c1)C)c1ccccc1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CCCC1c1ccc(s1)C(=O)N
• InChI: InChI=1S/C21H20N2O3S/c1-13-12-15(19(26-13)14-6-3-2-4-7-14)21(25)23-11-5-8-16(23)17-9-10-18(27-17)20(22)24/h2-4,6-7,9-10,12,16H,5,8,11H2,1H3,(H2,22,24)
• InChIKey: WNASERSTQGSHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(5-methyl-2-phenylfuran-3-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: 5-[1-(5-methyl-2-phenyl-3-furoyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2642703
• LogD (pH = 7.4): 3.2642705
• Log P: 3.2642703
• 摩尔折射率: 105.1828 cm^3
• 极化性: 40.48057 Å^3
• 极化表面积: 76.54 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: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.98
• 极化表面积: 76.54 Å^2
• 可自由旋转的化学键: 4