2-methyl-8-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-4-ol

• ChemBase编号: 775700
• 分子式: C19H18N2O
• 平均质量: 290.35902
• 单一同位素质量: 290.14191321
• SMILES: c12c(c3c4c(CNCC4)ccc3)cccc1c(cc(n2)C)O
• Canonical SMILES: Cc1cc(O)c2c(n1)c(ccc2)c1cccc2c1CCNC2
• InChI: InChI=1S/C19H18N2O/c1-12-10-18(22)17-7-3-6-16(19(17)21-12)15-5-2-4-13-11-20-9-8-14(13)15/h2-7,10,20H,8-9,11H2,1H3,(H,21,22)
• InChIKey: SOQBMJQZMUOADM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-4-ol
• IUPAC传统名: 2-methyl-8-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-4-ol
• 别名: 2-methyl-8-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.74451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.045324706
• LogD (pH = 7.4): 1.2115875
• Log P: 3.033668
• 摩尔折射率: 88.2455 cm^3
• 极化性: 36.662384 Å^3
• 极化表面积: 45.15 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: 3
• 质子供体: 2
• Log P: 3.09
• LOG S: -2.95
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 1