7-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-4-methyl-2H-chromen-2-one

• ChemBase编号: 675391
• 分子式: C21H23NO3S
• 平均质量: 369.47722
• 单一同位素质量: 369.1398646
• SMILES: c12oc(=O)cc(c1ccc(c2)CN(Cc1ccc(SC)cc1)CCO)C
• Canonical SMILES: OCCN(Cc1ccc2c(c1)oc(=O)cc2C)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H23NO3S/c1-15-11-21(24)25-20-12-17(5-8-19(15)20)14-22(9-10-23)13-16-3-6-18(26-2)7-4-16/h3-8,11-12,23H,9-10,13-14H2,1-2H3
• InChIKey: XQGCOSYBPVMGFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-4-methyl-2H-chromen-2-one
• IUPAC传统名: 7-{[(2-hydroxyethyl)({[4-(methylsulfanyl)phenyl]methyl})amino]methyl}-4-methylchromen-2-one
• 别名: 7-({(2-hydroxyethyl)[4-(methylthio)benzyl]amino}methyl)-4-methyl-2H-chromen-2-one

理论计算性质

JChem

• Acid pKa: 15.591955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1648952
• LogD (pH = 7.4): 2.9343624
• Log P: 3.6867392
• 摩尔折射率: 108.0371 cm^3
• 极化性: 41.526836 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: 3.5
• LOG S: -3.88
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7