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

• ChemBase编号: 661948
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N(CC(COc1c(cc(CN(CC(=C)C)C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C(C)C)C)O)CN(CC(=C)C)C
• InChI: InChI=1S/C20H34N2O3/c1-15(2)11-21(5)12-17-8-9-19(20(10-17)24-7)25-14-18(23)13-22(6)16(3)4/h8-10,16,18,23H,1,11-14H2,2-7H3
• InChIKey: WHGRGPPPHFGQCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-4-{[methyl(2-methylprop-2-en-1-yl)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(2-methylprop-2-en-1-yl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-[isopropyl(methyl)amino]-3-(2-methoxy-4-{[methyl(2-methyl-2-propen-1-yl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4608285
• LogD (pH = 7.4): -0.2594379
• Log P: 2.7356038
• 摩尔折射率: 104.1208 cm^3
• 极化性: 40.89901 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -1.65
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 9