N-(furan-2-ylmethyl)-N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 339896
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(Cc2occc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccco1)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C24H26N2O3/c1-26(17-21-7-4-14-29-21)23(28)11-13-24(12-10-22(27)25-24)16-18-8-9-19-5-2-3-6-20(19)15-18/h2-9,14-15H,10-13,16-17H2,1H3,(H,25,27)
• InChIKey: KNLHIIQIMHKARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-methyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2-furylmethyl)-N-methyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.162393
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8353238
• LogD (pH = 7.4): 2.835324
• Log P: 2.835324
• 摩尔折射率: 111.7936 cm^3
• 极化性: 44.395287 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.31
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7