8-chloro-2-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]quinolin-4-ol

• ChemBase编号: 767049
• 分子式: C19H17ClN2O2
• 平均质量: 340.80348
• 单一同位素质量: 340.09785547
• SMILES: N1(Cc2c(C(C1)O)cccc2)Cc1nc2c(c(c1)O)cccc2Cl
• Canonical SMILES: OC1CN(Cc2cc(O)c3c(n2)c(Cl)ccc3)Cc2c1cccc2
• InChI: InChI=1S/C19H17ClN2O2/c20-16-7-3-6-15-17(23)8-13(21-19(15)16)10-22-9-12-4-1-2-5-14(12)18(24)11-22/h1-8,18,24H,9-11H2,(H,21,23)
• InChIKey: RBVWANAPRJWPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]quinolin-4-ol
• IUPAC传统名: 8-chloro-2-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]quinolin-4-ol
• 别名: 8-chloro-2-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.900872
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9486659
• LogD (pH = 7.4): 3.2910762
• Log P: 3.299614
• 摩尔折射率: 93.9152 cm^3
• 极化性: 37.802956 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.87
• LOG S: -3.13
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2