2-chloro-4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methoxyphenol

• ChemBase编号: 716550
• 分子式: C18H22ClNO3S
• 平均质量: 367.89018
• 单一同位素质量: 367.10089225
• SMILES: c1(c(cc(cc1OC)CN(Cc1ccc(SC)cc1)CCO)Cl)O
• Canonical SMILES: OCCN(Cc1cc(Cl)c(c(c1)OC)O)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22ClNO3S/c1-23-17-10-14(9-16(19)18(17)22)12-20(7-8-21)11-13-3-5-15(24-2)6-4-13/h3-6,9-10,21-22H,7-8,11-12H2,1-2H3
• InChIKey: VOMMBSYJKOCWGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.587929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.369553
• LogD (pH = 7.4): 3.080038
• Log P: 3.3488145
• 摩尔折射率: 101.5134 cm^3
• 极化性: 39.32322 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -3.88
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 8