N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 651013
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H20N2O3/c1-12-4-6-16-19(25)10-21(27-20(16)8-12)22(26)23-11-15-5-7-18-17(9-15)13(2)14(3)24-18/h4-10,24H,11H2,1-3H3,(H,23,26)
• InChIKey: OSKDBIKQPAZYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-7-methyl-4-oxochromene-2-carboxamide
• 别名: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-7-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.735073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7634797
• LogD (pH = 7.4): 3.7634795
• Log P: 3.7634797
• 摩尔折射率: 106.2435 cm^3
• 极化性: 40.590157 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: 3.27
• LOG S: -4.62
• 极化表面积: 75.1 Å^2
• 可自由旋转的化学键: 3