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

• ChemBase编号: 643404
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(onc1Cc1ccc(cc1)OC)c1cnc(N2CCSCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cc1noc(n1)c1ccc(nc1)N1CCSCC1
• InChI: InChI=1S/C19H20N4O2S/c1-24-16-5-2-14(3-6-16)12-17-21-19(25-22-17)15-4-7-18(20-13-15)23-8-10-26-11-9-23/h2-7,13H,8-12H2,1H3
• InChIKey: FXOGIZIMWCTPGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.791878
• LogD (pH = 7.4): 3.8724427
• Log P: 3.8735778
• 摩尔折射率: 115.5305 cm^3
• 极化性: 39.52738 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 3.58
• LOG S: -5.12
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 4