4-methyl-3-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 365126
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: N1(c2cc(C(=O)NCc3c4n(nc3)cccc4)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)NCc1cnn2c1cccc2
• InChI: InChI=1S/C18H16N4O3/c1-21-15-8-12(5-6-16(15)25-11-17(21)23)18(24)19-9-13-10-20-22-7-3-2-4-14(13)22/h2-8,10H,9,11H2,1H3,(H,19,24)
• InChIKey: ONANAIGUPLJRSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC传统名: 4-methyl-3-oxo-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-2H-1,4-benzoxazine-6-carboxamide
• 别名: 4-methyl-3-oxo-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.589204
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9473494
• LogD (pH = 7.4): 0.94740593
• Log P: 0.94740665
• 摩尔折射率: 102.4486 cm^3
• 极化性: 34.893345 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3