3,5-dimethyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide

• ChemBase编号: 352097
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(C(=O)NCC2Oc3c(c4ncc(cc4)C)cccc3C2)c(onc1C)C
• Canonical SMILES: Cc1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H21N3O3/c1-12-7-8-18(22-10-12)17-6-4-5-15-9-16(26-20(15)17)11-23-21(25)19-13(2)24-27-14(19)3/h4-8,10,16H,9,11H2,1-3H3,(H,23,25)
• InChIKey: PCKZZLQLCDEKLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide
• IUPAC传统名: 3,5-dimethyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,2-oxazole-4-carboxamide
• 别名: 3,5-dimethyl-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.30837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.800058
• LogD (pH = 7.4): 2.8153694
• Log P: 2.815569
• 摩尔折射率: 102.3968 cm^3
• 极化性: 39.552887 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.71
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 4