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

• ChemBase编号: 365904
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)N(C2CCOC2)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N(C2COCC2)C)CCC(=O)N1
• InChI: InChI=1S/C20H27FN2O4/c1-23(15-7-10-27-13-15)19(25)6-9-20(8-5-18(24)22-20)12-14-3-4-16(21)17(11-14)26-2/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,22,24)
• InChIKey: YKFSVWTWGILNPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.547815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9473841
• LogD (pH = 7.4): 0.9473843
• Log P: 0.9473846
• 摩尔折射率: 98.6296 cm^3
• 极化性: 38.16511 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -1.41
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6