N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 820432
• 分子式: C20H17NO3
• 平均质量: 319.35388
• 单一同位素质量: 319.12084341
• SMILES: c1(C(=O)N(C2Cc3c(C2)cccc3)C)cc(=O)c2c(o1)cccc2
• Canonical SMILES: CN(C(=O)c1cc(=O)c2c(o1)cccc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H17NO3/c1-21(15-10-13-6-2-3-7-14(13)11-15)20(23)19-12-17(22)16-8-4-5-9-18(16)24-19/h2-9,12,15H,10-11H2,1H3
• InChIKey: ILAPWPCKKDYNFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-oxochromene-2-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.108297
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0503063
• LogD (pH = 7.4): 3.0503063
• Log P: 3.0503066
• 摩尔折射率: 92.5564 cm^3
• 极化性: 34.885338 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.59
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 2