7-hydroxy-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 578865
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c12c(C(CC(=O)N1)c1ccc(C#CC(O)(C)C)cc1)cc(c(c2)O)OC
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1ccc(cc1)C#CC(O)(C)C
• InChI: InChI=1S/C21H21NO4/c1-21(2,25)9-8-13-4-6-14(7-5-13)15-11-20(24)22-17-12-18(23)19(26-3)10-16(15)17/h4-7,10,12,15,23,25H,11H2,1-3H3,(H,22,24)
• InChIKey: DNONVEHHLSIKIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-[4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]-6-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.614936
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8798182
• LogD (pH = 7.4): 2.87723
• Log P: 2.8798513
• 摩尔折射率: 98.7784 cm^3
• 极化性: 37.752262 Å^3
• 极化表面积: 78.79 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: 3
• Log P: 1.6
• LOG S: -3.13
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4