N-(2,5-dimethoxyphenyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide

• ChemBase编号: 758198
• 分子式: C25H28N2O4S
• 平均质量: 452.56582
• 单一同位素质量: 452.17697839
• SMILES: c1(cc(c2sccc2)ccc1OCC(=O)Nc1cc(ccc1OC)OC)CN1CCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)COc1ccc(cc1CN1CCCC1)c1cccs1)OC
• InChI: InChI=1S/C25H28N2O4S/c1-29-20-8-10-23(30-2)21(15-20)26-25(28)17-31-22-9-7-18(24-6-5-13-32-24)14-19(22)16-27-11-3-4-12-27/h5-10,13-15H,3-4,11-12,16-17H2,1-2H3,(H,26,28)
• InChIKey: KDBPAXRGGQNSAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-[2-(pyrrolidin-1-ylmethyl)-4-(thiophen-2-yl)phenoxy]acetamide
• 别名: N-(2,5-dimethoxyphenyl)-2-[2-(1-pyrrolidinylmethyl)-4-(2-thienyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 11.4170475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3123368
• LogD (pH = 7.4): 3.0642889
• Log P: 4.184085
• 摩尔折射率: 127.9193 cm^3
• 极化性: 50.11286 Å^3
• 极化表面积: 60.03 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: 4.41
• LOG S: -4.93
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7