4-(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine

• ChemBase编号: 602395
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(onc1C)c1cc(ncc1)OC(CN1CCOCC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)c1onc(n1)C)CN1CCOCC1
• InChI: InChI=1S/C18H24N4O3/c1-3-4-5-16(13-22-8-10-23-11-9-22)24-17-12-15(6-7-19-17)18-20-14(2)21-25-18/h3,6-7,12,16H,1,4-5,8-11,13H2,2H3
• InChIKey: UGNDLBFVSQMRQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine
• IUPAC传统名: 4-(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine
• 别名: 4-(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3365438
• LogD (pH = 7.4): 2.6293626
• Log P: 2.747876
• 摩尔折射率: 106.3024 cm^3
• 极化性: 36.93675 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.82
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 8