1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine

• ChemBase编号: 561624
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(C(=O)N2C(c3nc(no3)C)CCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1noc(n1)C1CCCCN1C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C19H21N3O3/c1-11-7-8-14-12(2)17(24-16(14)10-11)19(23)22-9-5-4-6-15(22)18-20-13(3)21-25-18/h7-8,10,15H,4-6,9H2,1-3H3
• InChIKey: ANHOTPGBIKUZPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• IUPAC传统名: 1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine
• 别名: 1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-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): 3.5672412
• LogD (pH = 7.4): 3.5672412
• Log P: 3.5672412
• 摩尔折射率: 94.7982 cm^3
• 极化性: 36.02166 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.01
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 2