N-methyl-N-{[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-benzoxepine-4-carboxamide

• ChemBase编号: 787595
• 分子式: C20H16N4O3
• 平均质量: 360.36604
• 单一同位素质量: 360.12224039
• SMILES: n1c(noc1CN(C(=O)C1=Cc2c(OC=C1)cccc2)C)c1cnccc1
• Canonical SMILES: O=C(C1=Cc2ccccc2OC=C1)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C20H16N4O3/c1-24(13-18-22-19(23-27-18)16-6-4-9-21-12-16)20(25)15-8-10-26-17-7-3-2-5-14(17)11-15/h2-12H,13H2,1H3
• InChIKey: AKPUMYAMEKFQMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4758697
• LogD (pH = 7.4): 2.4815729
• Log P: 2.481646
• 摩尔折射率: 111.6672 cm^3
• 极化性: 38.051796 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.67
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4