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

• ChemBase编号: 420724
• 分子式: C22H20N2O3
• 平均质量: 360.4058
• 单一同位素质量: 360.14739251
• SMILES: c1(c(=O)c2c(oc1)cccc2)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNC(=O)c2coc3c(c2=O)cccc3)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C22H20N2O3/c1-12-8-15(20-17(9-12)13(2)14(3)24-20)10-23-22(26)18-11-27-19-7-5-4-6-16(19)21(18)25/h4-9,11,24H,10H2,1-3H3,(H,23,26)
• InChIKey: JCEWDXKEGBQIQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0248785
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7230964
• LogD (pH = 7.4): 3.7230961
• Log P: 3.7230964
• 摩尔折射率: 105.0125 cm^3
• 极化性: 40.5894 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