3-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-6-methyl-4H-chromen-4-one

• ChemBase编号: 454151
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c1(c(=O)c2c(oc1)ccc(c2)C)CN(Cc1ccc(SC)cc1)CCO
• Canonical SMILES: OCCN(Cc1coc2c(c1=O)cc(cc2)C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H23NO3S/c1-15-3-8-20-19(11-15)21(24)17(14-25-20)13-22(9-10-23)12-16-4-6-18(26-2)7-5-16/h3-8,11,14,23H,9-10,12-13H2,1-2H3
• InChIKey: FNUKXGSDDZFEST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59195
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2506576
• LogD (pH = 7.4): 3.5485072
• Log P: 3.6690161
• 摩尔折射率: 107.8517 cm^3
• 极化性: 41.36348 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.47
• LOG S: -3.85
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7