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

• ChemBase编号: 316651
• 分子式: C26H27ClN2O3
• 平均质量: 450.95718
• 单一同位素质量: 450.17102041
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCc2c(Cl)cccc2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCc2ccccc2Cl)CCC(=O)N1
• InChI: InChI=1S/C26H27ClN2O3/c1-32-23-11-10-18(20-7-3-4-8-21(20)23)16-26(15-13-25(31)29-26)14-12-24(30)28-17-19-6-2-5-9-22(19)27/h2-11H,12-17H2,1H3,(H,28,30)(H,29,31)
• InChIKey: CPSDAEHVNLNNCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.687752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9977746
• LogD (pH = 7.4): 3.9977746
• Log P: 3.9977748
• 摩尔折射率: 125.774 cm^3
• 极化性: 50.068768 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.42
• LOG S: -4.14
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7