3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 505494
• 分子式: C18H23FN2O3
• 平均质量: 334.3852232
• 单一同位素质量: 334.16927083
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCC=C)CCC1=O
• Canonical SMILES: C=CCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1F)OC
• InChI: InChI=1S/C18H23FN2O3/c1-3-10-20-16(22)6-8-18(9-7-17(23)21-18)12-13-4-5-14(24-2)11-15(13)19/h3-5,11H,1,6-10,12H2,2H3,(H,20,22)(H,21,23)
• InChIKey: RBTMZIDUSWORIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.518966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5537318
• LogD (pH = 7.4): 1.5537317
• Log P: 1.553732
• 摩尔折射率: 89.2855 cm^3
• 极化性: 34.241493 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 1.63
• LOG S: -1.66
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7