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

• ChemBase编号: 840730
• 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(COc1cc(CN(CC(=O)NC)C)ccc1)O
• Canonical SMILES: CNC(=O)CN(Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C23H31N3O3/c1-24-23(28)16-25(2)13-18-6-5-9-22(12-18)29-17-21(27)15-26-11-10-19-7-3-4-8-20(19)14-26/h3-9,12,21,27H,10-11,13-17H2,1-2H3,(H,24,28)
• InChIKey: UYNKMPMEDCCSQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3549511
• LogD (pH = 7.4): 0.81742
• Log P: 1.8043593
• 摩尔折射率: 115.7712 cm^3
• 极化性: 44.925415 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