N-methyl-4-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4H-chromene-2-carboxamide

• ChemBase编号: 533689
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc(=O)c2c(o1)cccc2)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H19N3O4/c1-11(2)17-19-16(20-25-17)8-9-21(3)18(23)15-10-13(22)12-6-4-5-7-14(12)24-15/h4-7,10-11H,8-9H2,1-3H3
• InChIKey: WCVMXCPPUHQWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-oxo-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-4H-chromene-2-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4-oxochromene-2-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-4-oxo-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.120652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4951878
• LogD (pH = 7.4): 2.4951878
• Log P: 2.4951878
• 摩尔折射率: 93.2899 cm^3
• 极化性: 34.38377 Å^3
• 极化表面积: 85.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.41
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 5