(2R)-2-hydroxy-N-methyl-2-phenyl-N-(quinoxalin-2-ylmethyl)acetamide

• ChemBase编号: 795374
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: C(=O)(N(Cc1nc2c(nc1)cccc2)C)[C@@H](c1ccccc1)O
• Canonical SMILES: CN(C(=O)[C@@H](c1ccccc1)O)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C18H17N3O2/c1-21(18(23)17(22)13-7-3-2-4-8-13)12-14-11-19-15-9-5-6-10-16(15)20-14/h2-11,17,22H,12H2,1H3/t17-/m1/s1
• InChIKey: RVKKWHUBSIJVKT-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-N-methyl-2-phenyl-N-(quinoxalin-2-ylmethyl)acetamide
• IUPAC传统名: (2R)-2-hydroxy-N-methyl-2-phenyl-N-(quinoxalin-2-ylmethyl)acetamide
• 别名: (2R)-2-hydroxy-N-methyl-2-phenyl-N-(quinoxalin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.45076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.667994
• LogD (pH = 7.4): 1.6680185
• Log P: 1.6680228
• 摩尔折射率: 85.8022 cm^3
• 极化性: 34.845634 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: 1.37
• LOG S: -2.61
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4