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

• ChemBase编号: 772028
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1c(CN(CC(=O)OCC)C)cccc1)O
• Canonical SMILES: CCOC(=O)CN(Cc1ccccc1OCC(CN1CCc2c(C1)cccc2)O)C
• InChI: InChI=1S/C24H32N2O4/c1-3-29-24(28)17-25(2)14-21-10-6-7-11-23(21)30-18-22(27)16-26-13-12-19-8-4-5-9-20(19)15-26/h4-11,22,27H,3,12-18H2,1-2H3
• InChIKey: JPBWMMLGDCIBIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.0716914
• LogD (pH = 7.4): 2.0696096
• Log P: 2.890328
• 摩尔折射率: 118.57 cm^3
• 极化性: 46.321926 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -3.0
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 9