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

• ChemBase编号: 453201
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(noc(c1)CCC)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: CCCc1onc(c1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H24N4O3/c1-4-5-17-10-19(26-29-17)22(27)24-12-18-9-16-8-15(6-7-20(16)28-18)21-14(3)23-11-13(2)25-21/h6-8,10-11,18H,4-5,9,12H2,1-3H3,(H,24,27)
• InChIKey: ACZAXEQWVPPWPY-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-propyl-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-propyl-1,2-oxazole-3-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.38205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5687528
• LogD (pH = 7.4): 2.568782
• Log P: 2.5687866
• 摩尔折射率: 108.5432 cm^3
• 极化性: 42.348495 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.49
• LOG S: -6.56
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4