5-acetyl-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

• ChemBase编号: 692056
• 分子式: C21H20N2O3S
• 平均质量: 380.4601
• 单一同位素质量: 380.11946351
• SMILES: c1(C(=O)N(Cc2c(OC)cccc2)Cc2ccncc2)cc(sc1)C(=O)C
• Canonical SMILES: COc1ccccc1CN(C(=O)c1csc(c1)C(=O)C)Cc1ccncc1
• InChI: InChI=1S/C21H20N2O3S/c1-15(24)20-11-18(14-27-20)21(25)23(12-16-7-9-22-10-8-16)13-17-5-3-4-6-19(17)26-2/h3-11,14H,12-13H2,1-2H3
• InChIKey: CFKRXPUKGAQTOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-[(2-methoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-(2-methoxybenzyl)-N-(pyridin-4-ylmethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.763156
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7057724
• LogD (pH = 7.4): 2.8137503
• Log P: 2.8153696
• 摩尔折射率: 105.754 cm^3
• 极化性: 40.06677 Å^3
• 极化表面积: 59.5 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: 2.11
• LOG S: -2.48
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 7