2-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide

• ChemBase编号: 856242
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(CC(=O)NC)C)cccc1)O
• Canonical SMILES: CNC(=O)CN(Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C23H31N3O3/c1-24-23(28)16-25(2)13-20-9-5-6-10-22(20)29-17-21(27)15-26-12-11-18-7-3-4-8-19(18)14-26/h3-10,21,27H,11-17H2,1-2H3,(H,24,28)
• InChIKey: JHPMNSQYBPSIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide
• IUPAC传统名: 2-[({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]-N-methylacetamide
• 别名: N~2~-{2-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy]benzyl}-N~1~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.058201
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8420534
• LogD (pH = 7.4): 0.93651986
• Log P: 1.8043593
• 摩尔折射率: 115.7712 cm^3
• 极化性: 44.925625 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -4.51
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 9