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

• ChemBase编号: 450458
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: n1c(noc1)CCN(C(=O)CCc1cc2c(OCO2)cc1)C
• Canonical SMILES: O=C(N(CCc1nocn1)C)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17N3O4/c1-18(7-6-14-16-9-22-17-14)15(19)5-3-11-2-4-12-13(8-11)21-10-20-12/h2,4,8-9H,3,5-7,10H2,1H3
• InChIKey: JXTNLVMJLPVVMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5834492
• LogD (pH = 7.4): 1.5834494
• Log P: 1.5834494
• 摩尔折射率: 78.7879 cm^3
• 极化性: 29.830357 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.22
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6