1-(2-methoxy-4-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 524440
• 分子式: C22H38N2O4
• 平均质量: 394.54812
• 单一同位素质量: 394.28315771
• SMILES: N(CC(COc1c(cc(CN(CC2CCOCC2)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(CC1CCOCC1)C
• InChI: InChI=1S/C22H38N2O4/c1-17(2)24(4)15-20(25)16-28-21-7-6-19(12-22(21)26-5)14-23(3)13-18-8-10-27-11-9-18/h6-7,12,17-18,20,25H,8-11,13-16H2,1-5H3
• InChIKey: RZAYZCIOEUGNQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(oxan-4-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079117
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.4989805
• LogD (pH = 7.4): -1.7174282
• Log P: 2.1827796
• 摩尔折射率: 113.9696 cm^3
• 极化性: 44.77835 Å^3
• 极化表面积: 54.4 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: 2.0
• LOG S: -1.54
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 9