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

• ChemBase编号: 597135
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: n1c(csc1)CCNCc1cc(c(OCC(CN(CC)CC)O)cc1)OC
• Canonical SMILES: CCN(CC(COc1ccc(cc1OC)CNCCc1ncsc1)O)CC
• InChI: InChI=1S/C20H31N3O3S/c1-4-23(5-2)12-18(24)13-26-19-7-6-16(10-20(19)25-3)11-21-9-8-17-14-27-15-22-17/h6-7,10,14-15,18,21,24H,4-5,8-9,11-13H2,1-3H3
• InChIKey: UCGXTRUZRRJRFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.3970284
• LogD (pH = 7.4): -1.6064496
• Log P: 2.0199282
• 摩尔折射率: 109.7094 cm^3
• 极化性: 42.895107 Å^3
• 极化表面积: 66.85 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: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -2.36
• 极化表面积: 66.85 Å^2
• 可自由旋转的化学键: 9