4-{5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-oxazepane

• ChemBase编号: 508602
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1c1ccc(cc1)OC)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)c1ccc(nc1)N1CCOCCC1
• InChI: InChI=1S/C19H20N4O3/c1-24-16-6-3-14(4-7-16)18-21-19(26-22-18)15-5-8-17(20-13-15)23-9-2-11-25-12-10-23/h3-8,13H,2,9-12H2,1H3
• InChIKey: SJTKMZZLODSOHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2996922
• LogD (pH = 7.4): 3.378601
• Log P: 3.3797107
• 摩尔折射率: 120.1751 cm^3
• 极化性: 37.92198 Å^3
• 极化表面积: 73.51 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: 2.88
• LOG S: -3.76
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 3