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

• ChemBase编号: 399823
• 分子式: C23H28FN3O4
• 平均质量: 429.4845232
• 单一同位素质量: 429.20638461
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCCCOc2cnccc2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCCCOc2cccnc2)CCC(=O)N1
• InChI: InChI=1S/C23H28FN3O4/c1-30-20-14-17(5-6-19(20)24)15-23(10-8-22(29)27-23)9-7-21(28)26-12-3-13-31-18-4-2-11-25-16-18/h2,4-6,11,14,16H,3,7-10,12-13,15H2,1H3,(H,26,28)(H,27,29)
• InChIKey: NXLWQEVHHZDGQF-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-[3-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.367679
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.238961
• LogD (pH = 7.4): 1.3078463
• Log P: 1.308819
• 摩尔折射率: 113.3835 cm^3
• 极化性: 43.870583 Å^3
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.22
• LOG S: -2.89
• 极化表面积: 89.55 Å^2
• 可自由旋转的化学键: 10