1-(4-cyclohexylpiperazin-1-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 423557
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCCCC1)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C19H27N5O3/c1-14-13-16(22-27-14)19-21-20-17(26-19)7-8-18(25)24-11-9-23(10-12-24)15-5-3-2-4-6-15/h13,15H,2-12H2,1H3
• InChIKey: KYPKTLMBUMEBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclohexylpiperazin-1-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• IUPAC传统名: 1-(4-cyclohexylpiperazin-1-yl)-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-cyclohexyl-4-{3-[5-(5-methyl-3-isoxazolyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5148911
• LogD (pH = 7.4): 0.25862125
• Log P: 1.16414
• 摩尔折射率: 112.3188 cm^3
• 极化性: 38.747486 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.32
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 5