4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide

• ChemBase编号: 657369
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(Cc1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H19N3O2S/c1-22(13-15-12-20-17-4-2-3-5-18(17)21-15)19(24)14-6-8-16(9-7-14)25-11-10-23/h2-9,12,23H,10-11,13H2,1H3
• InChIKey: YCXYQYBIWXZRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• IUPAC传统名: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide
• 别名: 4-[(2-hydroxyethyl)thio]-N-methyl-N-(quinoxalin-2-ylmethyl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.34
• LOG S: -2.92
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.0814168
• LogD (pH = 7.4): 2.0814452
• Log P: 2.0814455
• 摩尔折射率: 99.667 cm^3
• 极化性: 39.512653 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.482788
• 质子受体: 4
• 质子供体: 1