N-[(3-ethoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 837948
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(C(=O)N(Cc2cc(OCC)ccc2)CC=C)C)C(=O)CCC1
• Canonical SMILES: C=CCN(C(=O)C(N1CCCC1=O)C)Cc1cccc(c1)OCC
• InChI: InChI=1S/C19H26N2O3/c1-4-11-20(14-16-8-6-9-17(13-16)24-5-2)19(23)15(3)21-12-7-10-18(21)22/h4,6,8-9,13,15H,1,5,7,10-12,14H2,2-3H3
• InChIKey: PTDYCJWTUZZGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(3-ethoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(3-ethoxybenzyl)-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): 1.9860834
• LogD (pH = 7.4): 1.9860835
• Log P: 1.9860835
• 摩尔折射率: 94.3358 cm^3
• 极化性: 36.38747 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: 2.75
• LOG S: -3.96
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8