5-acetyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 863933
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: s1c(C(=O)NC(c2c(C)cccc2)c2ccncc2)ccc1C(=O)C
• Canonical SMILES: O=C(c1ccc(s1)C(=O)C)NC(c1ccccc1C)c1ccncc1
• InChI: InChI=1S/C20H18N2O2S/c1-13-5-3-4-6-16(13)19(15-9-11-21-12-10-15)22-20(24)18-8-7-17(25-18)14(2)23/h3-12,19H,1-2H3,(H,22,24)
• InChIKey: UFVOCOMQVCZPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]thiophene-2-carboxamide
• 别名: 5-acetyl-N-[(2-methylphenyl)(pyridin-4-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.306033
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3487136
• LogD (pH = 7.4): 3.4534297
• Log P: 3.4549928
• 摩尔折射率: 98.8896 cm^3
• 极化性: 37.46801 Å^3
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.43
• LOG S: -3.38
• 极化表面积: 59.06 Å^2
• 可自由旋转的化学键: 5