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

• ChemBase编号: 859478
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: O(c1ccc(CN(CCOc2ccc(cc2)C)C)cc1)CC(CN(C)C)O
• Canonical SMILES: CN(Cc1ccc(cc1)OCC(CN(C)C)O)CCOc1ccc(cc1)C
• InChI: InChI=1S/C22H32N2O3/c1-18-5-9-21(10-6-18)26-14-13-24(4)15-19-7-11-22(12-8-19)27-17-20(25)16-23(2)3/h5-12,20,25H,13-17H2,1-4H3
• InChIKey: BTKMINHZQRPGIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.08027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6922498
• LogD (pH = 7.4): 0.73945343
• Log P: 3.3027518
• 摩尔折射率: 110.6389 cm^3
• 极化性: 43.295948 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: 3.71
• LOG S: -2.38
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 10