4-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 690209
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)C)O)c2c3n(c(=O)c1)CCCc3ccc2
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cc(=O)n2c3c1cccc3CCC2)C
• InChI: InChI=1S/C22H20N2O3/c1-12-8-17-15(9-20(26)23-18(17)11-19(12)25)16-10-21(27)24-7-3-5-13-4-2-6-14(16)22(13)24/h2,4,6,8,10-11,15,25H,3,5,7,9H2,1H3,(H,23,26)
• InChIKey: YLOVRVZSXWGWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-(7-hydroxy-6-methyl-2-oxo-3,4-dihydro-1H-quinolin-4-yl)-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-(7-hydroxy-6-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• 极化性: 38.894524 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.535407
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9056509
• LogD (pH = 7.4): 2.9025412
• Log P: 2.905691
• 摩尔折射率: 105.3401 cm^3

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.8