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

• ChemBase编号: 407620
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(occ2)cc1)C)c1cnccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)cco2)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C19H15N3O3/c1-22(19(23)14-4-5-18-13(9-14)6-8-24-18)12-16-10-17(21-25-16)15-3-2-7-20-11-15/h2-11H,12H2,1H3
• InChIKey: YUSXVUAJWIAJOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.23877
• LogD (pH = 7.4): 2.2545784
• Log P: 2.2547846
• 摩尔折射率: 92.3103 cm^3
• 极化性: 36.85532 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: 2.11
• LOG S: -3.44
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4