1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 511600
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c1(nc(no1)C)C1N(C(=O)c2oc(c3c(Cl)cccc3)cc2)CCCC1
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)c1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C19H18ClN3O3/c1-12-21-18(26-22-12)15-8-4-5-11-23(15)19(24)17-10-9-16(25-17)13-6-2-3-7-14(13)20/h2-3,6-7,9-10,15H,4-5,8,11H2,1H3
• InChIKey: QKNDWOCOKMLEJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-[5-(2-chlorophenyl)furan-2-carbonyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[5-(2-chlorophenyl)-2-furoyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5691
• LogD (pH = 7.4): 3.5691
• Log P: 3.5691
• 摩尔折射率: 98.2066 cm^3
• 极化性: 37.834393 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.41
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 3