2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

• ChemBase编号: 550883
• 分子式: C16H17NO2
• 平均质量: 255.31168
• 单一同位素质量: 255.12592879
• SMILES: c1(c2cc(c(cc2)O)OC)c2c(CNCC2)ccc1
• Canonical SMILES: COc1cc(ccc1O)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H17NO2/c1-19-16-9-11(5-6-15(16)18)13-4-2-3-12-10-17-8-7-14(12)13/h2-6,9,17-18H,7-8,10H2,1H3
• InChIKey: BIFUNNLBXOVMEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• IUPAC传统名: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol
• 别名: 2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-5-yl)phenol

理论计算性质

JChem

• Acid pKa: 10.016303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.40357348
• LogD (pH = 7.4): 0.7480259
• Log P: 2.3006463
• 摩尔折射率: 76.1959 cm^3
• 极化性: 30.68499 Å^3
• 极化表面积: 41.49 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: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -1.71
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 2