N-{4-[2-(6-chloropyridin-3-yl)acetamido]phenyl}-5-methylfuran-2-carboxamide

• ChemBase编号: 390592
• 分子式: C19H16ClN3O3
• 平均质量: 369.80164
• 单一同位素质量: 369.08801907
• SMILES: c1(C(=O)Nc2ccc(NC(=O)Cc3cnc(Cl)cc3)cc2)oc(cc1)C
• Canonical SMILES: O=C(Cc1ccc(nc1)Cl)Nc1ccc(cc1)NC(=O)c1ccc(o1)C
• InChI: InChI=1S/C19H16ClN3O3/c1-12-2-8-16(26-12)19(25)23-15-6-4-14(5-7-15)22-18(24)10-13-3-9-17(20)21-11-13/h2-9,11H,10H2,1H3,(H,22,24)(H,23,25)
• InChIKey: SJJKYDMOFOPWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-(6-chloropyridin-3-yl)acetamido]phenyl}-5-methylfuran-2-carboxamide
• IUPAC传统名: N-{4-[2-(6-chloropyridin-3-yl)acetamido]phenyl}-5-methylfuran-2-carboxamide
• 别名: N-(4-{[(6-chloropyridin-3-yl)acetyl]amino}phenyl)-5-methyl-2-furamide

理论计算性质

JChem

• Acid pKa: 11.985434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.003528
• LogD (pH = 7.4): 3.0035274
• Log P: 3.0035381
• 摩尔折射率: 102.4262 cm^3
• 极化性: 37.113632 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -3.76
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5