1-(diethylamino)-3-(2-methoxy-4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propan-2-ol

• ChemBase编号: 727603
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: c1(c(OCC(CN(CC)CC)O)ccc(c1)CN(Cc1cc2c(nccc2)cc1)C)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1ccc2c(c1)cccn2)C)O)CC
• InChI: InChI=1S/C26H35N3O3/c1-5-29(6-2)18-23(30)19-32-25-12-10-21(15-26(25)31-4)17-28(3)16-20-9-11-24-22(14-20)8-7-13-27-24/h7-15,23,30H,5-6,16-19H2,1-4H3
• InChIKey: DBXIHDDWLNUXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propan-2-ol
• 别名: 1-(diethylamino)-3-(2-methoxy-4-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.553809
• LogD (pH = 7.4): 0.6772066
• Log P: 3.5833533
• 摩尔折射率: 129.5398 cm^3
• 极化性: 51.857 Å^3
• 极化表面积: 58.06 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: 6
• 质子供体: 1
• Log P: 3.62
• LOG S: -2.85
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8