N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 326511
• 分子式: C25H29FN2O5
• 平均质量: 456.5065632
• 单一同位素质量: 456.20605026
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCC2Oc3c(OC2)cccc3)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCC2COc3c(O2)cccc3)CCC(=O)N1
• InChI: InChI=1S/C25H29FN2O5/c1-31-18-7-6-17(20(26)14-18)15-25(12-9-24(30)28-25)11-8-23(29)27-13-10-19-16-32-21-4-2-3-5-22(21)33-19/h2-7,14,19H,8-13,15-16H2,1H3,(H,27,29)(H,28,30)
• InChIKey: AVRUWHHDQFVXCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3-[2-(2-fluoro-4-methoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.334451
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2570622
• LogD (pH = 7.4): 2.257062
• Log P: 2.2570624
• 摩尔折射率: 119.7048 cm^3
• 极化性: 46.561447 Å^3
• 极化表面积: 85.89 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: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.64
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 8