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

• ChemBase编号: 819281
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N(Cc1ccc(OCC(CN(C)C)O)cc1)(C(C)C)CCOC
• Canonical SMILES: COCCN(C(C)C)Cc1ccc(cc1)OCC(CN(C)C)O
• InChI: InChI=1S/C18H32N2O3/c1-15(2)20(10-11-22-5)12-16-6-8-18(9-7-16)23-14-17(21)13-19(3)4/h6-9,15,17,21H,10-14H2,1-5H3
• InChIKey: GWOUPCNIAAEEBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethylamino)-3-(4-{[(2-methoxyethyl)(propan-2-yl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(dimethylamino)-3-(4-{[isopropyl(2-methoxyethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(dimethylamino)-3-(4-{[isopropyl(2-methoxyethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.080273
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.3785686
• LogD (pH = 7.4): -1.104864
• Log P: 1.8716884
• 摩尔折射率: 95.2564 cm^3
• 极化性: 37.465893 Å^3
• 极化表面积: 45.17 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: 1
• Log P: 2.11
• LOG S: -0.6
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 8