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

• ChemBase编号: 373065
• 分子式: C19H25FN2O4
• 平均质量: 364.4112032
• 单一同位素质量: 364.17983551
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NC2CCOC2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NC2COCC2)CCC(=O)N1
• InChI: InChI=1S/C19H25FN2O4/c1-25-15-3-2-13(16(20)10-15)11-19(8-5-18(24)22-19)7-4-17(23)21-14-6-9-26-12-14/h2-3,10,14H,4-9,11-12H2,1H3,(H,21,23)(H,22,24)
• InChIKey: FFEKCBMOFIWLRI-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-(oxolan-3-yl)propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(oxolan-3-yl)propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-(tetrahydro-3-furanyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.449105
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7237083
• LogD (pH = 7.4): 0.7237082
• Log P: 0.7237085
• 摩尔折射率: 93.7329 cm^3
• 极化性: 36.33511 Å^3
• 极化表面积: 76.66 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: 2
• Log P: 1.08
• LOG S: -1.54
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6