N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide

• ChemBase编号: 425354
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: N1=C(CC(C(=O)Nc2cc3c(oc(=O)cc3C)cc2C)O1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)Nc1cc2c(C)cc(=O)oc2cc1C)C
• InChI: InChI=1S/C18H20N2O4/c1-9(2)13-8-16(24-20-13)18(22)19-14-7-12-10(3)6-17(21)23-15(12)5-11(14)4/h5-7,9,16H,8H2,1-4H3,(H,19,22)
• InChIKey: OIZMYRDUBHHUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-3-isopropyl-4,5-dihydroisoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.844472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4178588
• LogD (pH = 7.4): 3.4226778
• Log P: 3.4227555
• 摩尔折射率: 90.7615 cm^3
• 极化性: 34.10354 Å^3
• 极化表面积: 76.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.16
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3