3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 374784
• 分子式: C22H28N2O4S
• 平均质量: 416.53372
• 单一同位素质量: 416.17697839
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)N(Cc2sccc2)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)N(Cc2cccs2)C)CCC(=O)N1
• InChI: InChI=1S/C22H28N2O4S/c1-24(15-17-5-4-12-29-17)21(26)9-11-22(10-8-20(25)23-22)14-16-6-7-18(27-2)19(13-16)28-3/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,23,25)
• InChIKey: DNHQTMYYWGOYIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.022229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3831394
• LogD (pH = 7.4): 2.3831394
• Log P: 2.3831396
• 摩尔折射率: 112.7688 cm^3
• 极化性: 43.734844 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -2.72
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7