1-{4-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one

• ChemBase编号: 756451
• 分子式: C20H22FN5O3
• 平均质量: 399.4187832
• 单一同位素质量: 399.17066781
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1)C(=O)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C20H22FN5O3/c1-14-11-17(24-29-14)20-23-22-18(28-20)5-6-19(27)26-9-7-25(8-10-26)13-15-3-2-4-16(21)12-15/h2-4,11-12H,5-10,13H2,1H3
• InChIKey: ZMXPXJIOSPETLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-fluorophenyl)methyl]piperazin-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-[(3-fluorophenyl)methyl]piperazin-1-yl}-3-[5-(5-methyl-1,2-oxazol-3-yl)-1,3,4-oxadiazol-2-yl]propan-1-one
• 别名: 1-(3-fluorobenzyl)-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): 0.3444697
• LogD (pH = 7.4): 1.1967077
• Log P: 1.2320445
• 摩尔折射率: 116.1336 cm^3
• 极化性: 39.556637 Å^3
• 极化表面积: 88.5 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: 7
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.47
• 极化表面积: 88.5 Å^2
• 可自由旋转的化学键: 6