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

• ChemBase编号: 489592
• 分子式: C20H27FN2O4
• 平均质量: 378.4377832
• 单一同位素质量: 378.19548557
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N(C2CCOC2)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N(C2COCC2)C)CCC(=O)N1)F
• InChI: InChI=1S/C20H27FN2O4/c1-23(15-7-10-27-13-15)19(25)6-9-20(8-5-18(24)22-20)12-14-11-16(26-2)3-4-17(14)21/h3-4,11,15H,5-10,12-13H2,1-2H3,(H,22,24)
• InChIKey: KCTFTMIYAMBVSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.537057
• 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: 38.16451 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: 1.54
• LOG S: -1.13
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6