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

• ChemBase编号: 611658
• 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(CCC(=O)N)C)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN(CCC(=O)N)C
• InChI: InChI=1S/C23H31N3O3/c1-25(11-10-23(24)28)14-18-5-4-8-22(13-18)29-17-21(27)16-26-12-9-19-6-2-3-7-20(19)15-26/h2-8,13,21,27H,9-12,14-17H2,1H3,(H2,24,28)
• InChIKey: VKWZDPDBLISQCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.074567
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8293152
• LogD (pH = 7.4): -0.3609996
• Log P: 1.817696
• 摩尔折射率: 115.5739 cm^3
• 极化性: 44.925415 Å^3
• 极化表面积: 79.03 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: 2
• Log P: 2.65
• LOG S: -4.36
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 10