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

• ChemBase编号: 319548
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(c2nnc(o2)CCC(=O)NCC2(O)CCCCC2)c(oc(c1)C)C
• Canonical SMILES: O=C(CCc1nnc(o1)c1cc(oc1C)C)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H25N3O4/c1-12-10-14(13(2)24-12)17-21-20-16(25-17)7-6-15(22)19-11-18(23)8-4-3-5-9-18/h10,23H,3-9,11H2,1-2H3,(H,19,22)
• InChIKey: LPHUTUVZMAMMJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclohexyl)methyl]propanamide
• IUPAC传统名: 3-[5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclohexyl)methyl]propanamide
• 别名: 3-[5-(2,5-dimethyl-3-furyl)-1,3,4-oxadiazol-2-yl]-N-[(1-hydroxycyclohexyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.306422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.91642207
• LogD (pH = 7.4): 0.91642207
• Log P: 0.9164221
• 摩尔折射率: 104.147 cm^3
• 极化性: 35.686214 Å^3
• 极化表面积: 101.39 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: 2
• Log P: 0.76
• LOG S: -4.62
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 6