N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(4-phenoxyphenyl)methyl]propanamide

• ChemBase编号: 764741
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C21H24N2O3/c1-16(23-14-6-9-20(23)24)21(25)22(2)15-17-10-12-19(13-11-17)26-18-7-4-3-5-8-18/h3-5,7-8,10-13,16H,6,9,14-15H2,1-2H3
• InChIKey: XZOKTEKUCVBCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• IUPAC传统名: N-methyl-2-(2-oxopyrrolidin-1-yl)-N-[(4-phenoxyphenyl)methyl]propanamide
• 别名: N-methyl-2-(2-oxo-1-pyrrolidinyl)-N-(4-phenoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.555984
• LogD (pH = 7.4): 2.555984
• Log P: 2.555984
• 摩尔折射率: 100.2021 cm^3
• 极化性: 38.912655 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.32
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6