5-acetyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-3-carboxamide

• ChemBase编号: 459028
• 分子式: C19H17N3O3S
• 平均质量: 367.42158
• 单一同位素质量: 367.09906242
• SMILES: c1(cc(sc1)C(=O)C)C(=O)NCc1c(Oc2cnc(cc2)C)nccc1
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C19H17N3O3S/c1-12-5-6-16(10-21-12)25-19-14(4-3-7-20-19)9-22-18(24)15-8-17(13(2)23)26-11-15/h3-8,10-11H,9H2,1-2H3,(H,22,24)
• InChIKey: ZPRPRWSJESYQNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.031047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8963493
• LogD (pH = 7.4): 2.031284
• Log P: 2.0333343
• 摩尔折射率: 98.7704 cm^3
• 极化性: 37.340034 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.21
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 6