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

• ChemBase编号: 743905
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(C(=O)N(Cc2ccc(cc2)CC)CCOC)C)C(=O)CCC1
• Canonical SMILES: COCCN(C(=O)C(N1CCCC1=O)C)Cc1ccc(cc1)CC
• InChI: InChI=1S/C19H28N2O3/c1-4-16-7-9-17(10-8-16)14-20(12-13-24-3)19(23)15(2)21-11-5-6-18(21)22/h7-10,15H,4-6,11-14H2,1-3H3
• InChIKey: HNLCNXAEZPBEKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[(4-ethylphenyl)methyl]-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-(4-ethylbenzyl)-N-(2-methoxyethyl)-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9667115
• LogD (pH = 7.4): 1.9667115
• Log P: 1.9667115
• 摩尔折射率: 94.647 cm^3
• 极化性: 36.56927 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.31
• LOG S: -3.6
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8