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

• ChemBase编号: 828355
• 分子式: C21H18N2O3
• 平均质量: 346.37922
• 单一同位素质量: 346.13174245
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)Cc1c[nH]c3c1cccc3)c(c2)C
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)Nc1cc2c(C)cc(=O)oc2cc1C
• InChI: InChI=1S/C21H18N2O3/c1-12-8-21(25)26-19-7-13(2)18(10-16(12)19)23-20(24)9-14-11-22-17-6-4-3-5-15(14)17/h3-8,10-11,22H,9H2,1-2H3,(H,23,24)
• InChIKey: PKGNUNDZIVETNS-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-indol-3-yl)acetamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2-(1H-indol-3-yl)acetamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2-(1H-indol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.264373
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.7669878
• LogD (pH = 7.4): 3.7669878
• Log P: 3.7669878
• 摩尔折射率: 101.5432 cm^3
• 极化性: 38.984997 Å^3
• 极化表面积: 71.19 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: 3
• 质子供体: 2
• Log P: 3.07
• LOG S: -4.35
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 3