N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 227395
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(c(=O)n(c(cc1)C)C)C(=O)Nc1cc2C(=O)N3C(C(=O)Nc2cc1)CCC3
• Canonical SMILES: O=C1Nc2ccc(cc2C(=O)N2C1CCC2)NC(=O)c1ccc(n(c1=O)C)C
• InChI: InChI=1S/C20H20N4O4/c1-11-5-7-13(19(27)23(11)2)17(25)21-12-6-8-15-14(10-12)20(28)24-9-3-4-16(24)18(26)22-15/h5-8,10,16H,3-4,9H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: LXXRXKFBZOGXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-13-yl}-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-13-yl}-1,6-dimethyl-2-oxopyridine-3-carboxamide

登记号

• PubChem SID: 164283305
• PubChem CID: 71754524

理论计算性质

• Acid pKa: 12.041535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96894103
• LogD (pH = 7.4): 0.9689318
• Log P: 0.9689412
• 摩尔折射率: 107.5747 cm^3
• 极化性: 38.0969 Å^3
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds