N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-benzofuran-2-carboxamide

• ChemBase编号: 535937
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C21H19N3O3/c1-13-4-5-17-14(2)20(26-19(17)10-13)21(25)24(3)12-16-11-18(23-27-16)15-6-8-22-9-7-15/h4-11H,12H2,1-3H3
• InChIKey: OWVZSJIGDAZCLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• IUPAC传统名: N,3,6-trimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}-1-benzofuran-2-carboxamide
• 别名: N,3,6-trimethyl-N-{[3-(4-pyridinyl)-5-isoxazolyl]methyl}-1-benzofuran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1968348
• LogD (pH = 7.4): 3.2015676
• Log P: 3.2016284
• 摩尔折射率: 102.2702 cm^3
• 极化性: 40.391388 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 1.29
• LOG S: -2.94
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4