2-methoxy-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 333337
• 分子式: C23H26N2O4S
• 平均质量: 426.52854
• 单一同位素质量: 426.16132832
• SMILES: N(C(=O)COC)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COCC(=O)N(Cc1ccccn1)Cc1ccc(c(c1)OC)OCCc1cccs1
• InChI: InChI=1S/C23H26N2O4S/c1-27-17-23(26)25(16-19-6-3-4-11-24-19)15-18-8-9-21(22(14-18)28-2)29-12-10-20-7-5-13-30-20/h3-9,11,13-14H,10,12,15-17H2,1-2H3
• InChIKey: UOGKSGGKNYIJSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-methoxy-N-({3-methoxy-4-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-methoxy-N-{3-methoxy-4-[2-(2-thienyl)ethoxy]benzyl}-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.734198
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1486905
• LogD (pH = 7.4): 3.1661339
• Log P: 3.166361
• 摩尔折射率: 116.5531 cm^3
• 极化性: 45.179264 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.68
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 9