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

• ChemBase编号: 779844
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: n1c(cc(o1)CN(C(=O)C1Oc2c(C1)cccc2)C)c1ccncc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C19H17N3O3/c1-22(19(23)18-10-14-4-2-3-5-17(14)24-18)12-15-11-16(21-25-15)13-6-8-20-9-7-13/h2-9,11,18H,10,12H2,1H3
• InChIKey: NFUOEDVAOYFLAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.664004
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0054414
• LogD (pH = 7.4): 2.0101743
• Log P: 2.010235
• 摩尔折射率: 91.8157 cm^3
• 极化性: 36.31766 Å^3
• 极化表面积: 68.46 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: 0.54
• LOG S: -2.11
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4