2-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol

• ChemBase编号: 363141
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(Cc2c(OCCN3CCOCC3)cccc2)Cc2c(C(C1)O)cccc2
• Canonical SMILES: OC1CN(Cc2ccccc2OCCN2CCOCC2)Cc2c1cccc2
• InChI: InChI=1S/C22H28N2O3/c25-21-17-24(15-18-5-1-3-7-20(18)21)16-19-6-2-4-8-22(19)27-14-11-23-9-12-26-13-10-23/h1-8,21,25H,9-17H2
• InChIKey: LVHNSJGWIAIDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-1,2,3,4-tetrahydroisoquinolin-4-ol
• IUPAC传统名: 2-({2-[2-(morpholin-4-yl)ethoxy]phenyl}methyl)-3,4-dihydro-1H-isoquinolin-4-ol
• 别名: 2-[2-(2-morpholin-4-ylethoxy)benzyl]-1,2,3,4-tetrahydroisoquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 14.053773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5584521
• LogD (pH = 7.4): 2.0525544
• Log P: 2.4024808
• 摩尔折射率: 107.2872 cm^3
• 极化性: 41.913704 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.18
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6