5-ethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 318155
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(noc(c1)CC)C(=O)NCC1Oc2c(cc(c3ncc(cc3)C)cc2)C1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C21H21N3O3/c1-3-16-10-19(24-27-16)21(25)23-12-17-9-15-8-14(5-7-20(15)26-17)18-6-4-13(2)11-22-18/h4-8,10-11,17H,3,9,12H2,1-2H3,(H,23,25)
• InChIKey: XBHYKAKKVQWUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-3-carboxamide
• 别名: 5-ethyl-N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.385075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4947567
• LogD (pH = 7.4): 3.5911758
• Log P: 3.5925715
• 摩尔折射率: 101.9573 cm^3
• 极化性: 39.629578 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.29
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4