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

• ChemBase编号: 381811
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N(CC(COc1c(cc(cc1)CNCC(=C)C)OC)O)(C(C)C)C
• Canonical SMILES: COc1cc(CNCC(=C)C)ccc1OCC(CN(C(C)C)C)O
• InChI: InChI=1S/C19H32N2O3/c1-14(2)10-20-11-16-7-8-18(19(9-16)23-6)24-13-17(22)12-21(5)15(3)4/h7-9,15,17,20,22H,1,10-13H2,2-6H3
• InChIKey: FIYCLXHVSINEJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07911
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.006946
• LogD (pH = 7.4): -1.0980738
• Log P: 2.3525558
• 摩尔折射率: 98.8261 cm^3
• 极化性: 39.055 Å^3
• 极化表面积: 53.96 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: 2
• Log P: 2.45
• LOG S: -1.9
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9