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

• ChemBase编号: 350442
• 分子式: C27H29ClN2O3
• 平均质量: 464.98376
• 单一同位素质量: 464.18667048
• SMILES: N1C(Cc2c3c(c(cc2)OC)cccc3)(CCC(=O)NCCc2c(Cl)cccc2)CCC1=O
• Canonical SMILES: COc1ccc(c2c1cccc2)CC1(CCC(=O)NCCc2ccccc2Cl)CCC(=O)N1
• InChI: InChI=1S/C27H29ClN2O3/c1-33-24-11-10-20(21-7-3-4-8-22(21)24)18-27(16-13-26(32)30-27)15-12-25(31)29-17-14-19-6-2-5-9-23(19)28/h2-11H,12-18H2,1H3,(H,29,31)(H,30,32)
• InChIKey: UMVWBCLXNKJJIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932687
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.286436
• LogD (pH = 7.4): 4.286436
• Log P: 4.286436
• 摩尔折射率: 130.529 cm^3
• 极化性: 51.912403 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: 4.55
• LOG S: -4.63
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8