N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-13-yl}-1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 227664
• 分子式: C21H22N4O4
• 平均质量: 394.42378
• 单一同位素质量: 394.1641052
• SMILES: c1(c(=O)n(c(cc1C)C)C)C(=O)Nc1cc2C(=O)N3C(C(=O)Nc2cc1)CCC3
• Canonical SMILES: O=C1Nc2ccc(cc2C(=O)N2C1CCC2)NC(=O)c1c(C)cc(n(c1=O)C)C
• InChI: InChI=1S/C21H22N4O4/c1-11-9-12(2)24(3)21(29)17(11)19(27)22-13-6-7-15-14(10-13)20(28)25-8-4-5-16(25)18(26)23-15/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,22,27)(H,23,26)
• InChIKey: XEPXVJKLPPWCEW-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}-1,4,6-trimethyl-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}-1,4,6-trimethyl-2-oxopyridine-3-carboxamide

登记号

• PubChem SID: 164283574
• PubChem CID: 71754788

理论计算性质

• Acid pKa: 12.038819
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2123023
• LogD (pH = 7.4): 1.212293
• Log P: 1.2123024
• 摩尔折射率: 111.8567 cm^3
• 极化性: 39.92901 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