N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 692437
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)CN1C(=O)COc2c1nccc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H19N5O3/c1-23(11-15-10-22-25(12-15)16-6-3-2-4-7-16)18(26)13-24-19(27)14-28-17-8-5-9-21-20(17)24/h2-10,12H,11,13-14H2,1H3
• InChIKey: XVRXBARQBANIGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.209991
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92385715
• LogD (pH = 7.4): 0.9241459
• Log P: 0.9241496
• 摩尔折射率: 102.7721 cm^3
• 极化性: 39.514744 Å^3
• 极化表面积: 80.56 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: 0.68
• LOG S: -2.53
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5