N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 432047
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(noc(c1)CC)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: CCc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H22N4O3/c1-4-16-9-18(25-28-16)21(26)23-11-17-8-15-7-14(5-6-19(15)27-17)20-13(3)22-10-12(2)24-20/h5-7,9-10,17H,4,8,11H2,1-3H3,(H,23,26)
• InChIKey: ZPOWKPQBGPYVGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.385075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1241841
• LogD (pH = 7.4): 2.1242135
• Log P: 2.124218
• 摩尔折射率: 103.9422 cm^3
• 极化性: 40.508667 Å^3
• 极化表面积: 90.14 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: 1
• Log P: 2.96
• LOG S: -6.15
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4