3,5-dimethyl-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 488041
• 分子式: C26H25N3O3
• 平均质量: 427.495
• 单一同位素质量: 427.18959168
• SMILES: c1(C(=O)NCC2Oc3c(c4cc5c(nc(cc5)C)cc4)cc(cc3C2)C)c(onc1C)C
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc2c(c1)ccc(n2)C)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C26H25N3O3/c1-14-9-20-12-21(13-27-26(30)24-16(3)29-32-17(24)4)31-25(20)22(10-14)18-7-8-23-19(11-18)6-5-15(2)28-23/h5-11,21H,12-13H2,1-4H3,(H,27,30)
• InChIKey: ZCSWKPJEMYXYGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[5-methyl-7-(2-methylquinolin-6-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-{[5-methyl-7-(2-methyl-6-quinolinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8086138
• LogD (pH = 7.4): 3.9345386
• Log P: 3.936416
• 摩尔折射率: 123.4385 cm^3
• 极化性: 48.84466 Å^3
• 极化表面积: 77.25 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: 4.32
• LOG S: -7.67
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4