N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 381853
• 分子式: C28H32N2O4
• 平均质量: 460.56468
• 单一同位素质量: 460.23620751
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCc2cc(c(cc2)OC)OC)CCC1=O
• Canonical SMILES: COc1cc(CCNC(=O)CCC2(CCC(=O)N2)Cc2cccc3c2cccc3)ccc1OC
• InChI: InChI=1S/C28H32N2O4/c1-33-24-11-10-20(18-25(24)34-2)14-17-29-26(31)12-15-28(16-13-27(32)30-28)19-22-8-5-7-21-6-3-4-9-23(21)22/h3-11,18H,12-17,19H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: DMCBLDMNLCSVST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.352722
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.52472
• LogD (pH = 7.4): 3.52472
• Log P: 3.52472
• 摩尔折射率: 132.1874 cm^3
• 极化性: 52.573406 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.58
• LOG S: -3.97
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8