N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 349496
• 分子式: C20H17NO5
• 平均质量: 351.35268
• 单一同位素质量: 351.11067265
• SMILES: c12c(c(cc(=O)o1)C)cc(NC(=O)c1cc3c(OCCO3)cc1)c(c2)C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H17NO5/c1-11-8-19(22)26-17-7-12(2)15(10-14(11)17)21-20(23)13-3-4-16-18(9-13)25-6-5-24-16/h3-4,7-10H,5-6H2,1-2H3,(H,21,23)
• InChIKey: LNNAZGROVHRFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.025383
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2011929
• LogD (pH = 7.4): 3.201192
• Log P: 3.2011929
• 摩尔折射率: 97.3627 cm^3
• 极化性: 36.237072 Å^3
• 极化表面积: 73.86 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: 5
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.35
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 2