1-(diethylamino)-3-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol

• ChemBase编号: 729444
• 分子式: C24H36N2O3
• 平均质量: 400.55424
• 单一同位素质量: 400.27259302
• SMILES: c1(OCC(CN(CC)CC)O)c(ccc(c1)CNCCc1ccc(cc1)C)OC
• Canonical SMILES: CCN(CC(COc1cc(CNCCc2ccc(cc2)C)ccc1OC)O)CC
• InChI: InChI=1S/C24H36N2O3/c1-5-26(6-2)17-22(27)18-29-24-15-21(11-12-23(24)28-4)16-25-14-13-20-9-7-19(3)8-10-20/h7-12,15,22,25,27H,5-6,13-14,16-18H2,1-4H3
• InChIKey: ULDORVGNVNRULK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]propan-2-ol
• 别名: 1-(diethylamino)-3-[2-methoxy-5-({[2-(4-methylphenyl)ethyl]amino}methyl)phenoxy]-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.657079
• LogD (pH = 7.4): -0.22637317
• Log P: 3.8447332
• 摩尔折射率: 120.12 cm^3
• 极化性: 46.906975 Å^3
• 极化表面积: 53.96 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: 2
• Log P: 4.1
• LOG S: -3.32
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 9