2-(dimethyl-1,2-oxazol-4-yl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 347049
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(onc1C)C)CC(=O)NCC1Oc2c(c3ncccc3)cccc2C1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCC1Cc2c(O1)c(ccc2)c1ccccn1
• InChI: InChI=1S/C21H21N3O3/c1-13-18(14(2)27-24-13)11-20(25)23-12-16-10-15-6-5-7-17(21(15)26-16)19-8-3-4-9-22-19/h3-9,16H,10-12H2,1-2H3,(H,23,25)
• InChIKey: NUWYLCSUUOESBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide
• 别名: 2-(3,5-dimethyl-4-isoxazolyl)-N-{[7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.9508095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2761896
• LogD (pH = 7.4): 2.2822351
• Log P: 2.2823129
• 摩尔折射率: 101.407 cm^3
• 极化性: 39.839237 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: 2.02
• LOG S: -5.09
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5