3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(2-phenylpropyl)propanamide

• ChemBase编号: 319747
• 分子式: C28H32N2O3
• 平均质量: 444.56528
• 单一同位素质量: 444.24129289
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCC(c2ccccc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCC(c2ccccc2)C)CCC(=O)N1
• InChI: InChI=1S/C28H32N2O3/c1-20(21-8-4-3-5-9-21)19-29-26(31)14-16-28(17-15-27(32)30-28)18-22-12-13-25(33-2)24-11-7-6-10-23(22)24/h3-13,20H,14-19H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: ZKOVVMMZQHXEBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(2-phenylpropyl)propanamide
• IUPAC传统名: 3-{2-[(4-methoxynaphthalen-1-yl)methyl]-5-oxopyrrolidin-2-yl}-N-(2-phenylpropyl)propanamide
• 别名: 3-{2-[(4-methoxy-1-naphthyl)methyl]-5-oxo-2-pyrrolidinyl}-N-(2-phenylpropyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.379217
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.0473638
• LogD (pH = 7.4): 4.047364
• Log P: 4.047364
• 摩尔折射率: 130.1958 cm^3
• 极化性: 51.921703 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.24
• LOG S: -4.34
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8