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

• ChemBase编号: 402574
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCC2c3c(CCO2)cccc3)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCC2OCCc3c2cccc3)CCC(=O)N1
• InChI: InChI=1S/C26H32N2O5/c1-31-21-8-7-18(15-22(21)32-2)16-26(13-10-25(30)28-26)12-9-24(29)27-17-23-20-6-4-3-5-19(20)11-14-33-23/h3-8,15,23H,9-14,16-17H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: PQOULDFOULHVDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.299262
• LogD (pH = 7.4): 2.299262
• Log P: 2.299262
• 摩尔折射率: 125.0055 cm^3
• 极化性: 48.63286 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: 2.25
• LOG S: -3.13
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 7