2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase编号: 726674
• 分子式: C18H16ClN3O2
• 平均质量: 341.79154
• 单一同位素质量: 341.09310445
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)Cc1cc(c(cc1)O)Cl
• Canonical SMILES: O=C(N(Cc1cnc2c(n1)cccc2)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C18H16ClN3O2/c1-22(18(24)9-12-6-7-17(23)14(19)8-12)11-13-10-20-15-4-2-3-5-16(15)21-13/h2-8,10,23H,9,11H2,1H3
• InChIKey: LUASBYRFZLAZRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-(quinoxalin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 7.9332547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6820445
• LogD (pH = 7.4): 2.572965
• Log P: 2.6836605
• 摩尔折射率: 91.2497 cm^3
• 极化性: 36.70245 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.54
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4