1-(4-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol

• ChemBase编号: 831340
• 分子式: C21H34N2O3
• 平均质量: 362.50626
• 单一同位素质量: 362.25694296
• SMILES: N(CC(COc1c(cc(CN(CC=C)CC=C)cc1)OC)O)(C(C)C)C
• Canonical SMILES: C=CCN(Cc1ccc(c(c1)OC)OCC(CN(C(C)C)C)O)CC=C
• InChI: InChI=1S/C21H34N2O3/c1-7-11-23(12-8-2)14-18-9-10-20(21(13-18)25-6)26-16-19(24)15-22(5)17(3)4/h7-10,13,17,19,24H,1-2,11-12,14-16H2,3-6H3
• InChIKey: MFADZKBPIPDQPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-[methyl(propan-2-yl)amino]propan-2-ol
• IUPAC传统名: 1-(4-{[bis(prop-2-en-1-yl)amino]methyl}-2-methoxyphenoxy)-3-[isopropyl(methyl)amino]propan-2-ol
• 别名: 1-{4-[(diallylamino)methyl]-2-methoxyphenoxy}-3-[isopropyl(methyl)amino]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4599354
• LogD (pH = 7.4): 0.7422582
• Log P: 3.2234921
• 摩尔折射率: 109.0015 cm^3
• 极化性: 42.505226 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.29
• LOG S: -1.88
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 11