1-(diethylamino)-3-(2-methoxy-4-{[(2-methylpropyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 315335
• 分子式: C19H34N2O3
• 平均质量: 338.48486
• 单一同位素质量: 338.25694296
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNCC(C)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCC(C)C)O)CC
• InChI: InChI=1S/C19H34N2O3/c1-6-21(7-2)13-17(22)14-24-18-9-8-16(10-19(18)23-5)12-20-11-15(3)4/h8-10,15,17,20,22H,6-7,11-14H2,1-5H3
• InChIKey: CHSRCWZKCNDINC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-4-{[(2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-4-{[(2-methylpropyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-{4-[(isobutylamino)methyl]-2-methoxyphenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.954328
• LogD (pH = 7.4): -1.6536775
• Log P: 2.5624807
• 摩尔折射率: 99.4554 cm^3
• 极化性: 39.294132 Å^3
• 极化表面积: 53.96 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: 5
• 质子供体: 2
• Log P: 2.96
• LOG S: -1.92
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 7