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

• ChemBase编号: 829154
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: n1nc(oc1Cc1cc2c(OCO2)cc1)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)Cc1ccc2c(c1)OCO2)NCCC1=CCCCC1
• InChI: InChI=1S/C21H25N3O4/c25-19(22-11-10-15-4-2-1-3-5-15)8-9-20-23-24-21(28-20)13-16-6-7-17-18(12-16)27-14-26-17/h4,6-7,12H,1-3,5,8-11,13-14H2,(H,22,25)
• InChIKey: DTEWRINOCIFURT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.077015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9753032
• LogD (pH = 7.4): 1.9753032
• Log P: 1.9753032
• 摩尔折射率: 105.239 cm^3
• 极化性: 39.77926 Å^3

Provided by Chembridge

• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.78