1-(diethylamino)-3-(4-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-2-methoxyphenoxy)propan-2-ol

• ChemBase编号: 790955
• 分子式: C19H34N2O4
• 平均质量: 354.48426
• 单一同位素质量: 354.25185758
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNC(CO)(C)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNC(CO)(C)C)O)CC
• InChI: InChI=1S/C19H34N2O4/c1-6-21(7-2)12-16(23)13-25-17-9-8-15(10-18(17)24-5)11-20-19(3,4)14-22/h8-10,16,20,22-23H,6-7,11-14H2,1-5H3
• InChIKey: ISSVXGYMMLTNQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(4-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(4-{[(1-hydroxy-2-methylpropan-2-yl)amino]methyl}-2-methoxyphenoxy)propan-2-ol
• 别名: 2-({4-[3-(diethylamino)-2-hydroxypropoxy]-3-methoxybenzyl}amino)-2-methyl-1-propanol

理论计算性质

JChem

• Acid pKa: 14.002617
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.075308
• LogD (pH = 7.4): -2.2455795
• Log P: 1.3252273
• 摩尔折射率: 101.0605 cm^3
• 极化性: 39.909348 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.61
• LOG S: -1.12
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 8