1-{4-[(2-methoxyphenyl)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: 469770
• 分子式: C21H25N5O4
• 平均质量: 411.4543
• 单一同位素质量: 411.19065431
• SMILES: c1(c2noc(c2)C)nnc(o1)CCC(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)CCc1nnc(o1)c1noc(c1)C
• InChI: InChI=1S/C21H25N5O4/c1-15-13-17(24-30-15)21-23-22-19(29-21)7-8-20(27)26-11-9-25(10-12-26)14-16-5-3-4-6-18(16)28-2/h3-6,13H,7-12,14H2,1-2H3
• InChIKey: GFVPBIDZCSOQBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(2-methoxyphenyl)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-[(2-methoxyphenyl)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-(2-methoxybenzyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12618329
• LogD (pH = 7.4): 0.87795156
• Log P: 0.93167126
• 摩尔折射率: 122.3804 cm^3
• 极化性: 42.376873 Å^3
• 极化表面积: 97.73 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: 8
• 质子供体: 0
• Log P: 0.36
• LOG S: -2.02
• 极化表面积: 97.73 Å^2
• 可自由旋转的化学键: 6