7-hydroxy-6-methyl-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 605320
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1nc2c(n1C)ccc(C1c3c(NC(=O)C1)cc(c(c3)C)O)c2
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc2c(c1)nnn2C)C
• InChI: InChI=1S/C17H16N4O2/c1-9-5-12-11(7-17(23)18-13(12)8-16(9)22)10-3-4-15-14(6-10)19-20-21(15)2/h3-6,8,11,22H,7H2,1-2H3,(H,18,23)
• InChIKey: SMFLQADFNYTKMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-6-methyl-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-6-methyl-4-(1-methyl-1,2,3-benzotriazol-5-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-6-methyl-4-(1-methyl-1H-1,2,3-benzotriazol-5-yl)-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535423
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5989668
• LogD (pH = 7.4): 2.5958607
• Log P: 2.5990105
• 摩尔折射率: 99.0677 cm^3
• 极化性: 33.477184 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -2.78
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 1