4-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)phenol

• ChemBase编号: 599551
• 分子式: C15H19ClN2OS
• 平均质量: 310.84216
• 单一同位素质量: 310.09066192
• SMILES: c1(nc(sc1C)C)C(N(Cc1c(ccc(c1)Cl)O)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C15H19ClN2OS/c1-9(15-10(2)20-11(3)17-15)18(4)8-12-7-13(16)5-6-14(12)19/h5-7,9,19H,8H2,1-4H3
• InChIKey: RXGITICTQBRYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)phenol
• IUPAC传统名: 4-chloro-2-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)phenol
• 别名: 4-chloro-2-{[[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.355232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0220747
• LogD (pH = 7.4): 3.5481455
• Log P: 3.6207304
• 摩尔折射率: 84.6761 cm^3
• 极化性: 32.574512 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -2.99
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4