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

• ChemBase编号: 833995
• 分子式: C17H17N3O4
• 平均质量: 327.33458
• 单一同位素质量: 327.12190604
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1cc2ccccc2oc1=O)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H17N3O4/c1-10(2)15-18-14(19-24-15)9-20(3)16(21)12-8-11-6-4-5-7-13(11)23-17(12)22/h4-8,10H,9H2,1-3H3
• InChIKey: VXGMBZWDMMFYPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.274207
• LogD (pH = 7.4): 2.274207
• Log P: 2.274207
• 摩尔折射率: 87.62 cm^3
• 极化性: 32.636524 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: 1.48
• LOG S: -2.85
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 4