3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(2-methyl-4-phenylpiperazin-1-yl)propan-1-one

• ChemBase编号: 409900
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: N1(C(=O)CCc2nnc(o2)Cc2c[nH]c3c2cccc3)C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1C(=O)CCc1nnc(o1)Cc1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-18-17-29(20-7-3-2-4-8-20)13-14-30(18)25(31)12-11-23-27-28-24(32-23)15-19-16-26-22-10-6-5-9-21(19)22/h2-10,16,18,26H,11-15,17H2,1H3
• InChIKey: TXIRYKABDFMRBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(2-methyl-4-phenylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[5-(1H-indol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-1-(2-methyl-4-phenylpiperazin-1-yl)propan-1-one
• 别名: 3-({5-[3-(2-methyl-4-phenyl-1-piperazinyl)-3-oxopropyl]-1,3,4-oxadiazol-2-yl}methyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.959842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7486932
• LogD (pH = 7.4): 2.7539365
• Log P: 2.754004
• 摩尔折射率: 125.1497 cm^3
• 极化性: 47.93932 Å^3
• 极化表面积: 78.26 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -6.46
• 极化表面积: 78.26 Å^2
• 可自由旋转的化学键: 6