N-(furan-3-ylmethyl)-N-methyl-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 714441
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: N1(C(=O)CC(C(=O)N(Cc2cocc2)C)C1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(N(Cc1cocc1)C)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H24N2O3/c1-14(2)16-4-6-18(7-5-16)22-12-17(10-19(22)23)20(24)21(3)11-15-8-9-25-13-15/h4-9,13-14,17H,10-12H2,1-3H3
• InChIKey: CKFYDQSVMNHURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-N-methyl-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-1-(4-isopropylphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(3-furylmethyl)-1-(4-isopropylphenyl)-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 18.266972
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4308145
• LogD (pH = 7.4): 2.4308145
• Log P: 2.4308145
• 摩尔折射率: 95.9505 cm^3
• 极化性: 36.798244 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.85
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 5