3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide

• ChemBase编号: 653868
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1C(=O)CCC1(CCC(=O)N(Cc1ccc(Oc2ccccc2)cc1)C)CC
• Canonical SMILES: CCC1(CCC(=O)N(Cc2ccc(cc2)Oc2ccccc2)C)CCC(=O)N1
• InChI: InChI=1S/C23H28N2O3/c1-3-23(15-13-21(26)24-23)16-14-22(27)25(2)17-18-9-11-20(12-10-18)28-19-7-5-4-6-8-19/h4-12H,3,13-17H2,1-2H3,(H,24,26)
• InChIKey: BWOKZQCXWNEROF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-(2-ethyl-5-oxopyrrolidin-2-yl)-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
• 别名: 3-(2-ethyl-5-oxo-2-pyrrolidinyl)-N-methyl-N-(4-phenoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.325593
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1520836
• LogD (pH = 7.4): 3.1520839
• Log P: 3.1520839
• 摩尔折射率: 109.0983 cm^3
• 极化性: 42.597115 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.8
• LOG S: -3.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7