N-[2-(2-methoxyphenyl)ethyl]-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 381014
• 分子式: C27H30N2O3
• 平均质量: 430.5387
• 单一同位素质量: 430.22564283
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCCc2c(OC)cccc2)CCC1=O
• Canonical SMILES: COc1ccccc1CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N2O3/c1-32-24-9-5-4-7-22(24)14-17-28-25(30)12-15-27(16-13-26(31)29-27)19-20-10-11-21-6-2-3-8-23(21)18-20/h2-11,18H,12-17,19H2,1H3,(H,28,30)(H,29,31)
• InChIKey: VZWFEAMNZOCANA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.262743
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6823912
• LogD (pH = 7.4): 3.6823912
• Log P: 3.6823914
• 摩尔折射率: 125.7242 cm^3
• 极化性: 50.07261 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: 3.84
• LOG S: -4.36
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8