2-chloro-3-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methoxyphenol

• ChemBase编号: 535908
• 分子式: C18H22ClNO3S
• 平均质量: 367.89018
• 单一同位素质量: 367.10089225
• SMILES: c1(c(c(CN(Cc2ccc(SC)cc2)CCO)ccc1OC)Cl)O
• Canonical SMILES: OCCN(Cc1ccc(c(c1Cl)O)OC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C18H22ClNO3S/c1-23-16-8-5-14(17(19)18(16)22)12-20(9-10-21)11-13-3-6-15(24-2)7-4-13/h3-8,21-22H,9-12H2,1-2H3
• InChIKey: TXIJVISICJHMSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-3-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methoxyphenol
• 别名: 2-chloro-3-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.4331255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4887266
• LogD (pH = 7.4): 3.5990388
• Log P: 3.5588412
• 摩尔折射率: 101.5134 cm^3
• 极化性: 39.326786 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