N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide

• ChemBase编号: 617154
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2ccc(cc2)OC)c(occ1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccoc1C
• InChI: InChI=1S/C19H22N2O4/c1-13-17(8-10-25-13)19(23)20-15-11-18(22)21(12-15)9-7-14-3-5-16(24-2)6-4-14/h3-6,8,10,15H,7,9,11-12H2,1-2H3,(H,20,23)
• InChIKey: CVQCOWQAUDIPOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidin-3-yl}-2-methylfuran-3-carboxamide
• 别名: N-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-2-methyl-3-furamide

理论计算性质

JChem

• Acid pKa: 14.574454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4864798
• LogD (pH = 7.4): 1.4864798
• Log P: 1.4864798
• 摩尔折射率: 93.6278 cm^3
• 极化性: 35.464554 Å^3
• 极化表面积: 71.78 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: 1
• Log P: 2.64
• LOG S: -3.18
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5