3-ethyl-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazin-2-one

• ChemBase编号: 597994
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: N1(C(C(=O)NCC1)CC)C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H23N5O3/c1-2-16-20(27)21-9-10-25(16)19(26)8-7-17-23-24-18(28-17)11-13-12-22-15-6-4-3-5-14(13)15/h3-6,12,16,22H,2,7-11H2,1H3,(H,21,27)
• InChIKey: HBIPIMDACWSLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazin-2-one
• IUPAC传统名: 3-ethyl-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}piperazin-2-one
• 别名: 3-ethyl-4-{3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]propanoyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.225667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41366744
• LogD (pH = 7.4): 0.41366696
• Log P: 0.41366753
• 摩尔折射率: 104.0347 cm^3
• 极化性: 40.26376 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 0.15
• LOG S: -2.98
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 5