1-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 647205
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)N(Cc2c(OC)cccc2)CC=C)CN(C(=O)C1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)C(=O)N(Cc1ccccc1OC)CC=C
• InChI: InChI=1S/C19H26N2O4/c1-4-9-21(13-15-7-5-6-8-17(15)25-3)19(23)16-12-18(22)20(14-16)10-11-24-2/h4-8,16H,1,9-14H2,2-3H3
• InChIKey: SUNNXEOGIROKMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[(2-methoxyphenyl)methyl]-5-oxo-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9142043
• LogD (pH = 7.4): 0.9142044
• Log P: 0.9142044
• 摩尔折射率: 96.1381 cm^3
• 极化性: 37.091232 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.14
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9