1,4,6-trimethyl-N-[4-(5-methylfuran-3-amido)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 732303
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1ccc(NC(=O)c2cc(oc2)C)cc1
• Canonical SMILES: Cc1occ(c1)C(=O)Nc1ccc(cc1)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H21N3O4/c1-12-9-13(2)24(4)21(27)18(12)20(26)23-17-7-5-16(6-8-17)22-19(25)15-10-14(3)28-11-15/h5-11H,1-4H3,(H,22,25)(H,23,26)
• InChIKey: WWHPJNZBLUYBRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4,6-trimethyl-N-[4-(5-methylfuran-3-amido)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1,4,6-trimethyl-N-[4-(5-methylfuran-3-amido)phenyl]-2-oxopyridine-3-carboxamide
• 别名: 1,4,6-trimethyl-N-{4-[(5-methyl-3-furoyl)amino]phenyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.342271
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1392086
• LogD (pH = 7.4): 2.1392038
• Log P: 2.1392086
• 摩尔折射率: 110.5913 cm^3
• 极化性: 39.36039 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.46
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 4