N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methyl-1,8-naphthyridine-3-carboxamide

• ChemBase编号: 774265
• 分子式: C21H17N3O3
• 平均质量: 359.37798
• 单一同位素质量: 359.12699142
• SMILES: c1(C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)c(nc2c(c1)cccn2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1cc2cccnc2nc1C)C
• InChI: InChI=1S/C21H17N3O3/c1-11-8-19(25)27-18-7-12(2)17(10-15(11)18)24-21(26)16-9-14-5-4-6-22-20(14)23-13(16)3/h4-10H,1-3H3,(H,24,26)
• InChIKey: WBXPSFKSFOVXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methyl-1,8-naphthyridine-3-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-methyl-1,8-naphthyridine-3-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-methyl-1,8-naphthyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.13
• LOG S: -3.64
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 104.334 cm^3
• 极化性: 38.724575 Å^3
• 极化表面积: 81.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 12.429815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0844145
• LogD (pH = 7.4): 3.0844135
• Log P: 3.0844173