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

• ChemBase编号: 547385
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1c(onc1COc1ccccc1)c1cnc(N2CCCOCC2)cc1
• Canonical SMILES: O1CCCN(CC1)c1ccc(cn1)c1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H20N4O3/c1-2-5-16(6-3-1)25-14-17-21-19(26-22-17)15-7-8-18(20-13-15)23-9-4-11-24-12-10-23/h1-3,5-8,13H,4,9-12,14H2
• InChIKey: VIEIUTMDMXGPIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-oxazepane
• IUPAC传统名: 4-{5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-oxazepane
• 别名: 4-{5-[3-(phenoxymethyl)-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): 3.1404805
• LogD (pH = 7.4): 3.2194836
• Log P: 3.220595
• 摩尔折射率: 108.8873 cm^3
• 极化性: 37.247486 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.77
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5