2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]furan-3-carboxamide

• ChemBase编号: 615075
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCCc2ccccc2)c(occ1)C
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NC(=O)c1ccoc1C
• InChI: InChI=1S/C19H22N2O3/c1-14-17(9-11-24-14)19(23)20-16-12-18(22)21(13-16)10-5-8-15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-13H2,1H3,(H,20,23)
• InChIKey: KEIFFVCFJUVKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]furan-3-carboxamide
• IUPAC传统名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]furan-3-carboxamide
• 别名: 2-methyl-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]-3-furamide

理论计算性质

JChem

• Acid pKa: 14.574454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0887196
• LogD (pH = 7.4): 2.0887196
• Log P: 2.0887196
• 摩尔折射率: 91.7656 cm^3
• 极化性: 34.767784 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.69
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6