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

• ChemBase编号: 658345
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: n1c(scc1)CN(Cc1cc(c(OCC(CN(CC)CC)O)cc1)OC)C
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CN(Cc1nccs1)C)O)CC
• InChI: InChI=1S/C20H31N3O3S/c1-5-23(6-2)13-17(24)15-26-18-8-7-16(11-19(18)25-4)12-22(3)14-20-21-9-10-27-20/h7-11,17,24H,5-6,12-15H2,1-4H3
• InChIKey: KPCKNVPZBCRJAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079081
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2183075
• LogD (pH = 7.4): 0.2504022
• Log P: 2.1576579
• 摩尔折射率: 110.1539 cm^3
• 极化性: 42.978596 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: 2.08
• LOG S: -1.48
• 极化表面积: 58.06 Å^2
• 可自由旋转的化学键: 8