N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

• ChemBase编号: 606681
• 分子式: C21H19NO5
• 平均质量: 365.37926
• 单一同位素质量: 365.12632271
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C21H19NO5/c1-25-15-7-6-14-8-13(12-26-19(14)9-15)11-22-21(24)20-10-17(23)16-4-2-3-5-18(16)27-20/h2-7,9-10,13H,8,11-12H2,1H3,(H,22,24)
• InChIKey: QBDRWXPWQNXWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-oxochromene-2-carboxamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.898323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3446288
• LogD (pH = 7.4): 2.3446288
• Log P: 2.344629
• 摩尔折射率: 100.2475 cm^3
• 极化性: 38.09724 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.7
• 极化表面积: 77.77 Å^2
• 可自由旋转的化学键: 4