N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 485920
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: N(C(=O)c1sccc1)(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1cccs1)Cc1ccccn1)C
• InChI: InChI=1S/C22H25N3O2S/c1-24(2)12-13-27-20-9-5-7-18(15-20)16-25(17-19-8-3-4-11-23-19)22(26)21-10-6-14-28-21/h3-11,14-15H,12-13,16-17H2,1-2H3
• InChIKey: NOCXYNHFLZXXTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-N-(2-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.27229252
• LogD (pH = 7.4): 1.9753555
• Log P: 3.3578386
• 摩尔折射率: 112.8481 cm^3
• 极化性: 43.362404 Å^3
• 极化表面积: 45.67 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: 2.24
• LOG S: -3.32
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8