N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase编号: 435525
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: N1(c2cc(C(=O)NCc3c(n4cncc4)nccc3)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)C(=O)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H17N5O3/c1-23-15-9-13(4-5-16(15)27-11-17(23)25)19(26)22-10-14-3-2-6-21-18(14)24-8-7-20-12-24/h2-9,12H,10-11H2,1H3,(H,22,26)
• InChIKey: WZFKQJYBEVXUKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.652501
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.10639979
• LogD (pH = 7.4): 0.5335488
• Log P: 0.55741906
• 摩尔折射率: 108.6337 cm^3
• 极化性: 36.81607 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -2.37
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4