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

• ChemBase编号: 485204
• 分子式: C21H17N3O4
• 平均质量: 375.37738
• 单一同位素质量: 375.12190604
• SMILES: c1(cc(=O)c2c(o1)cc(cc2)C)C(=O)N(Cc1nc(no1)c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(cc2=O)C(=O)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C21H17N3O4/c1-13-8-9-15-16(25)11-18(27-17(15)10-13)21(26)24(2)12-19-22-20(23-28-19)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
• InChIKey: IDCMLPHZCMTBLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.242741
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4619224
• LogD (pH = 7.4): 3.4619226
• Log P: 3.4619224
• 摩尔折射率: 115.217 cm^3
• 极化性: 39.096355 Å^3
• 极化表面积: 85.53 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: 6
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.44
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 4