N-[2-(cyclohex-1-en-1-yl)ethyl]-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propanamide

• ChemBase编号: 607583
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(CCc1nnc(o1)c1noc(c1)C)NCCC1=CCCCC1
• InChI: InChI=1S/C17H22N4O3/c1-12-11-14(21-24-12)17-20-19-16(23-17)8-7-15(22)18-10-9-13-5-3-2-4-6-13/h5,11H,2-4,6-10H2,1H3,(H,18,22)
• InChIKey: YKVBOLVPXDQNLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04546
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3693924
• LogD (pH = 7.4): 1.3693925
• Log P: 1.3693925
• 摩尔折射率: 101.6308 cm^3
• 极化性: 34.021904 Å^3
• 极化表面积: 94.05 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: 0.59
• LOG S: -4.52
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 7