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

• ChemBase编号: 386514
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(onc1C)C
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1c(C)noc1C)C
• InChI: InChI=1S/C21H22N4O3/c1-11-9-22-13(3)20(24-11)15-5-6-18-16(7-15)8-17(27-18)10-23-21(26)19-12(2)25-28-14(19)4/h5-7,9,17H,8,10H2,1-4H3,(H,23,26)
• InChIKey: WDCFVZXKPCBWHC-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}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3471723
• LogD (pH = 7.4): 1.3472145
• Log P: 1.3472154
• 摩尔折射率: 104.3817 cm^3
• 极化性: 40.426537 Å^3
• 极化表面积: 90.14 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: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -6.12
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 4