N-(2,3-dihydro-1H-inden-1-yl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 393319
• 分子式: C25H30N2O4
• 平均质量: 422.5167
• 单一同位素质量: 422.22055745
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NC2c3c(CC2)cccc3)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NC2CCc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C25H30N2O4/c1-30-21-10-7-17(15-22(21)31-2)16-25(14-12-24(29)27-25)13-11-23(28)26-20-9-8-18-5-3-4-6-19(18)20/h3-7,10,15,20H,8-9,11-14,16H2,1-2H3,(H,26,28)(H,27,29)
• InChIKey: FQFHTMBSQVYREO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-1-yl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-1-yl)-3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide
• 别名: N-(2,3-dihydro-1H-inden-1-yl)-3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.057247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.790806
• LogD (pH = 7.4): 2.7908063
• Log P: 2.7908063
• 摩尔折射率: 118.563 cm^3
• 极化性: 46.16939 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -3.46
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6