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

• ChemBase编号: 498927
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CNC(C)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNC(C)C)O)CC
• InChI: InChI=1S/C18H32N2O3/c1-6-20(7-2)12-16(21)13-23-17-9-8-15(10-18(17)22-5)11-19-14(3)4/h8-10,14,16,19,21H,6-7,11-13H2,1-5H3
• InChIKey: HFTWZDAOMPWARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079095
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.4042225
• LogD (pH = 7.4): -1.9317055
• Log P: 2.0915606
• 摩尔折射率: 94.8786 cm^3
• 极化性: 37.450733 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: 2.34
• LOG S: -1.4
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 6