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

• ChemBase编号: 725981
• 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(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C20H19N5O3/c1-23(12-15-5-2-6-16(11-15)25-10-4-9-22-25)18(26)13-24-19(27)14-28-17-7-3-8-21-20(17)24/h2-11H,12-14H2,1H3
• InChIKey: NULSXBQSDIPIGR-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-{[3-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: N-methyl-2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}-N-{[3-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(3-oxo-2,3-dihydro-4H-pyrido[3,2-b][1,4]oxazin-4-yl)-N-[3-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.211021
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92383134
• LogD (pH = 7.4): 0.9241456
• Log P: 0.9241496
• 摩尔折射率: 102.7721 cm^3
• 极化性: 39.51446 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