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

• ChemBase编号: 521569
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)N2C(c3nc(no3)C)CCCC2)c(c2c(o1)ccc(c2)CCC)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCCCC1c1onc(n1)C
• InChI: InChI=1S/C21H25N3O3/c1-4-7-15-9-10-18-16(12-15)13(2)19(26-18)21(25)24-11-6-5-8-17(24)20-22-14(3)23-27-20/h9-10,12,17H,4-8,11H2,1-3H3
• InChIKey: JDPLVSNHTOCKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4077196
• LogD (pH = 7.4): 4.4077196
• Log P: 4.4077196
• 摩尔折射率: 104.0002 cm^3
• 极化性: 39.69936 Å^3
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4