N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1H-indazol-3-yl)acetamide

• ChemBase编号: 558382
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: n1c(CC(=O)Nc2cc3c(oc(=O)cc3C)cc2C)c2c([nH]1)cccc2
• Canonical SMILES: O=C(Cc1n[nH]c2c1cccc2)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C20H17N3O3/c1-11-8-20(25)26-18-7-12(2)16(9-14(11)18)21-19(24)10-17-13-5-3-4-6-15(13)22-23-17/h3-9H,10H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: WIAKIYFSJSLVOU-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-(1H-indazol-3-yl)acetamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(1H-indazol-3-yl)acetamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.710811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3771303
• LogD (pH = 7.4): 3.3771172
• Log P: 3.377138
• 摩尔折射率: 100.0998 cm^3
• 极化性: 38.08438 Å^3
• 极化表面积: 84.08 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: 2
• Log P: 2.56
• LOG S: -3.92
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 3