N-cyclohexyl-N-methyl-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 624160
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: n1c(noc1CCC(=O)N(C1CCCCC1)C)C1COCC1
• Canonical SMILES: O=C(N(C1CCCCC1)C)CCc1onc(n1)C1COCC1
• InChI: InChI=1S/C16H25N3O3/c1-19(13-5-3-2-4-6-13)15(20)8-7-14-17-16(18-22-14)12-9-10-21-11-12/h12-13H,2-11H2,1H3
• InChIKey: NZWBONNSAXTHTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7145905
• LogD (pH = 7.4): 1.7145908
• Log P: 1.7145908
• 摩尔折射率: 83.258 cm^3
• 极化性: 31.632586 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5