N,7-dimethyl-4-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4H-chromene-2-carboxamide

• ChemBase编号: 730352
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C22H19N3O3/c1-15-4-9-18-19(26)13-21(28-20(18)12-15)22(27)24(2)14-16-5-7-17(8-6-16)25-11-3-10-23-25/h3-13H,14H2,1-2H3
• InChIKey: GWAUOCPAXIORAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-dimethyl-4-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-4H-chromene-2-carboxamide
• IUPAC传统名: N,7-dimethyl-4-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}chromene-2-carboxamide
• 别名: N,7-dimethyl-4-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.255768
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2611723
• LogD (pH = 7.4): 3.2612288
• Log P: 3.2612295
• 摩尔折射率: 108.2245 cm^3
• 极化性: 40.772087 Å^3
• 极化表面积: 64.43 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: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.88
• 极化表面积: 68.34 Å^2
• 可自由旋转的化学键: 4