4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-5-one

• ChemBase编号: 687303
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: n1c(noc1CN1C(=O)CCOCC1)c1c(C)cccc1
• Canonical SMILES: O=C1CCOCCN1Cc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C15H17N3O3/c1-11-4-2-3-5-12(11)15-16-13(21-17-15)10-18-7-9-20-8-6-14(18)19/h2-5H,6-10H2,1H3
• InChIKey: DFULDOFRBPZDIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-5-one
• IUPAC传统名: 4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-5-one
• 别名: 4-{[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-oxazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8479115
• LogD (pH = 7.4): 1.8479115
• Log P: 1.8479115
• 摩尔折射率: 88.4511 cm^3
• 极化性: 29.719675 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.23
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3