3-{5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 505307
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1c(noc1C1CN(C(=O)c2noc(c2)CCC)CCC1)c1cnccc1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H21N5O3/c1-2-5-15-10-16(22-26-15)19(25)24-9-4-7-14(12-24)18-21-17(23-27-18)13-6-3-8-20-11-13/h3,6,8,10-11,14H,2,4-5,7,9,12H2,1H3
• InChIKey: XVNIJDCTKJFBNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[1-(5-propyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 3-(5-{1-[(5-propyl-3-isoxazolyl)carbonyl]-3-piperidinyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• Log P: 2.656337
• 摩尔折射率: 110.2277 cm^3
• 极化性: 37.21813 Å^3
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6505535
• LogD (pH = 7.4): 2.6562636

Provided by Chembridge

• Log P: 1.35
• LOG S: -3.03
• 极化表面积: 98.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0