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

• ChemBase编号: 371415
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H24N4O3/c1-12-10-23-14(3)22(25-12)16-5-6-20-17(7-16)8-18(28-20)11-24-21(27)9-19-13(2)26-29-15(19)4/h5-7,10,18H,8-9,11H2,1-4H3,(H,24,27)
• InChIKey: APZDNFGNTBGPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.712426
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3272996
• LogD (pH = 7.4): 1.3273798
• Log P: 1.3273808
• 摩尔折射率: 108.4331 cm^3
• 极化性: 42.47284 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: 1.78
• LOG S: -5.75
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5