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

• ChemBase编号: 403939
• 分子式: C22H24N2O3S
• 平均质量: 396.50256
• 单一同位素质量: 396.15076364
• SMILES: N(C(=O)C)(Cc1cc(c(cc1)OCCc1sccc1)OC)Cc1ncccc1
• Canonical SMILES: COc1cc(ccc1OCCc1cccs1)CN(C(=O)C)Cc1ccccn1
• InChI: InChI=1S/C22H24N2O3S/c1-17(25)24(16-19-6-3-4-11-23-19)15-18-8-9-21(22(14-18)26-2)27-12-10-20-7-5-13-28-20/h3-9,11,13-14H,10,12,15-16H2,1-2H3
• InChIKey: NZROARHHKVMQBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3228102
• LogD (pH = 7.4): 3.3402553
• Log P: 3.3404827
• 摩尔折射率: 110.0997 cm^3
• 极化性: 42.63585 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.43
• LOG S: -4.44
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8