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

• ChemBase编号: 550299
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: n1c(noc1C(C)C)CN(C(=O)C1=Cc2c(OC=C1)cccc2)C
• Canonical SMILES: CN(C(=O)C1=Cc2ccccc2OC=C1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C18H19N3O3/c1-12(2)17-19-16(20-24-17)11-21(3)18(22)14-8-9-23-15-7-5-4-6-13(15)10-14/h4-10,12H,11H2,1-3H3
• InChIKey: IKFSKYZVOCWYDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0577044
• LogD (pH = 7.4): 3.0577052
• Log P: 3.0577052
• 摩尔折射率: 92.2388 cm^3
• 极化性: 34.120827 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: 1.6
• LOG S: -2.94
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4