N-[(2,4-dimethoxyphenyl)methyl]-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide

• ChemBase编号: 351243
• 分子式: C26H30N2O4S
• 平均质量: 466.5924
• 单一同位素质量: 466.19262845
• SMILES: c1(cc(c2sccc2)ccc1OCC(=O)NCc1c(cc(cc1)OC)OC)CN1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)COc1ccc(cc1CN1CCCC1)c1cccs1
• InChI: InChI=1S/C26H30N2O4S/c1-30-22-9-7-20(24(15-22)31-2)16-27-26(29)18-32-23-10-8-19(25-6-5-13-33-25)14-21(23)17-28-11-3-4-12-28/h5-10,13-15H,3-4,11-12,16-18H2,1-2H3,(H,27,29)
• InChIKey: QRUGMDNUSYKEIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• 别名: N-(2,4-dimethoxybenzyl)-2-[2-(1-pyrrolidinylmethyl)-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 13.963039
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0192292
• LogD (pH = 7.4): 2.771217
• Log P: 3.8909895
• 摩尔折射率: 130.9735 cm^3
• 极化性: 51.963787 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.94
• LOG S: -4.68
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8