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

• ChemBase编号: 493897
• 分子式: C23H27N3O2S
• 平均质量: 409.54438
• 单一同位素质量: 409.18239812
• SMILES: C(=O)(c1c(ccs1)C)N(Cc1cc(OCCN(C)C)ccc1)Cc1ncccc1
• Canonical SMILES: CN(CCOc1cccc(c1)CN(C(=O)c1sccc1C)Cc1ccccn1)C
• InChI: InChI=1S/C23H27N3O2S/c1-18-10-14-29-22(18)23(27)26(17-20-8-4-5-11-24-20)16-19-7-6-9-21(15-19)28-13-12-25(2)3/h4-11,14-15H,12-13,16-17H2,1-3H3
• InChIKey: CODZSGUIEIFYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-3-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-({3-[2-(dimethylamino)ethoxy]phenyl}methyl)-3-methyl-N-(pyridin-2-ylmethyl)thiophene-2-carboxamide
• 别名: N-{3-[2-(dimethylamino)ethoxy]benzyl}-3-methyl-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): 0.7857139
• LogD (pH = 7.4): 2.488777
• Log P: 3.87126
• 摩尔折射率: 117.8893 cm^3
• 极化性: 45.119892 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: 2.73
• LOG S: -3.57
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8