N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide

• ChemBase编号: 469656
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N(Cc1noc(c1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C(C)C)C)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c1-12(2)17-9-14(21-26-17)10-22(4)18(24)11-23-16-8-6-5-7-15(16)20-13(3)19(23)25/h5-9,12H,10-11H2,1-4H3
• InChIKey: WNJHZUHAJDIXAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}acetamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
• 别名: N-[(5-isopropylisoxazol-3-yl)methyl]-N-methyl-2-(3-methyl-2-oxoquinoxalin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.237984
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4689442
• LogD (pH = 7.4): 1.4689609
• Log P: 1.4689611
• 摩尔折射率: 99.4484 cm^3
• 极化性: 36.6514 Å^3
• 极化表面积: 79.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.41
• 极化表面积: 81.23 Å^2
• 可自由旋转的化学键: 5