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

• ChemBase编号: 523310
• 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(CNCCNC(=O)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCNC(=O)C
• InChI: InChI=1S/C23H31N3O3/c1-18(27)25-11-10-24-14-19-5-4-8-23(13-19)29-17-22(28)16-26-12-9-20-6-2-3-7-21(20)15-26/h2-8,13,22,24,28H,9-12,14-17H2,1H3,(H,25,27)
• InChIKey: VMNDUGDKANMFMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.067257
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.018773
• LogD (pH = 7.4): -0.68675274
• Log P: 1.5484574
• 摩尔折射率: 115.0666 cm^3
• 极化性: 44.925446 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.94
• LOG S: -1.99
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 10