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

• ChemBase编号: 325246
• 分子式: C23H33FN2O4
• 平均质量: 420.5175232
• 单一同位素质量: 420.24243577
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)N(CCC2OCCCC2)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)N(CCC2CCCCO2)C)CCC(=O)N1)F
• InChI: InChI=1S/C23H33FN2O4/c1-26(13-10-18-5-3-4-14-30-18)22(28)9-12-23(11-8-21(27)25-23)16-17-15-19(29-2)6-7-20(17)24/h6-7,15,18H,3-5,8-14,16H2,1-2H3,(H,25,27)
• InChIKey: ITPHNDIBICDHTB-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-[2-(oxan-2-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-[2-(oxan-2-yl)ethyl]propanamide
• 别名: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.490625
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9692754
• LogD (pH = 7.4): 1.9692754
• Log P: 1.9692757
• 摩尔折射率: 112.7406 cm^3
• 极化性: 43.66057 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 2.72
• LOG S: -2.79
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8