N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide

• ChemBase编号: 361347
• 分子式: C22H28N2O5
• 平均质量: 400.46812
• 单一同位素质量: 400.19982201
• SMILES: N1C(Cc2occc2)(CCC(=O)N(Cc2cc(c(cc2)OC)OC)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)CCC1(CCC(=O)N1)Cc1ccco1)C
• InChI: InChI=1S/C22H28N2O5/c1-24(15-16-6-7-18(27-2)19(13-16)28-3)21(26)9-11-22(10-8-20(25)23-22)14-17-5-4-12-29-17/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,23,25)
• InChIKey: PUTZBRBNNVLPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-methylpropanamide
• 别名: N-(3,4-dimethoxybenzyl)-3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.628879
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3018031
• LogD (pH = 7.4): 1.3018031
• Log P: 1.3018034
• 摩尔折射率: 108.3802 cm^3
• 极化性: 41.951256 Å^3
• 极化表面积: 81.01 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: 1
• Log P: 1.57
• LOG S: -1.95
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 7