3-(2H-1,3-benzodioxol-5-yl)-N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]propanamide

• ChemBase编号: 745806
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: n1c(onc1CCNC(=O)CCc1cc2c(OCO2)cc1)C1CCCC1
• Canonical SMILES: O=C(CCc1ccc2c(c1)OCO2)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H23N3O4/c23-18(8-6-13-5-7-15-16(11-13)25-12-24-15)20-10-9-17-21-19(26-22-17)14-3-1-2-4-14/h5,7,11,14H,1-4,6,8-10,12H2,(H,20,23)
• InChIKey: UDRNDVJYBMPTPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.900333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1414044
• LogD (pH = 7.4): 3.1414044
• Log P: 3.1414044
• 摩尔折射率: 94.9331 cm^3
• 极化性: 36.361656 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 7