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

• ChemBase编号: 385908
• 分子式: C23H28FN3O4
• 平均质量: 429.4845232
• 单一同位素质量: 429.20638461
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCC(Oc2cnccc2)C)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCC(Oc2cccnc2)C)CCC(=O)N1
• InChI: InChI=1S/C23H28FN3O4/c1-16(31-19-4-3-11-25-15-19)14-26-21(28)7-9-23(10-8-22(29)27-23)13-17-5-6-18(30-2)12-20(17)24/h3-6,11-12,15-16H,7-10,13-14H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: AMGZZQKVDZXPOP-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-[2-(pyridin-3-yloxy)propyl]propanamide
• IUPAC传统名: 3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(pyridin-3-yloxy)propyl]propanamide
• 别名: 3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(3-pyridinyloxy)propyl]propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 13.26146
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5976124
• LogD (pH = 7.4): 1.6644926
• Log P: 1.6654344
• 摩尔折射率: 112.9369 cm^3
• 极化性: 43.869923 Å^3
• 极化表面积: 89.55 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 2
• Log P: 2.4
• LOG S: -2.81
• 极化表面积: 89.55 Å^2