N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide

• ChemBase编号: 330111
• 分子式: C20H20N2O3S
• 平均质量: 368.4494
• 单一同位素质量: 368.11946351
• SMILES: N(C(=O)c1sccc1)(Cc1cnccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)c1cccs1)Cc1cccnc1
• InChI: InChI=1S/C20H20N2O3S/c1-24-17-8-7-15(11-18(17)25-2)13-22(14-16-5-3-9-21-12-16)20(23)19-6-4-10-26-19/h3-12H,13-14H2,1-2H3
• InChIKey: ZTNBEMWFZHUCJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
• 别名: N-(3,4-dimethoxybenzyl)-N-(3-pyridinylmethyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0277998
• LogD (pH = 7.4): 3.0990417
• Log P: 3.100051
• 摩尔折射率: 101.8144 cm^3
• 极化性: 38.838642 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.88
• LOG S: -3.68
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 5