2-(2H-1,3-benzodioxol-5-yl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

• ChemBase编号: 863576
• 分子式: C17H19N3O4
• 平均质量: 329.35046
• 单一同位素质量: 329.1375561
• SMILES: n1c(noc1C1CCC1)CN(C(=O)Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19N3O4/c1-20(9-15-18-17(24-19-15)12-3-2-4-12)16(21)8-11-5-6-13-14(7-11)23-10-22-13/h5-7,12H,2-4,8-10H2,1H3
• InChIKey: BZULWVKSEYKBQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(1,3-benzodioxol-5-yl)-N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3457325
• LogD (pH = 7.4): 2.3457325
• Log P: 2.3457325
• 摩尔折射率: 85.9284 cm^3
• 极化性: 32.697937 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.92
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5