1-(2-chlorophenyl)-4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-2-one

• ChemBase编号: 600390
• 分子式: C19H20ClN5O2
• 平均质量: 385.8474
• 单一同位素质量: 385.13055259
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1CC(=O)N(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1Cl)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C19H20ClN5O2/c1-13-7-8-16(23(13)2)19-22-21-17(27-19)11-24-9-10-25(18(26)12-24)15-6-4-3-5-14(15)20/h3-8H,9-12H2,1-2H3
• InChIKey: ITBNEBHQVMACMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 1-(2-chlorophenyl)-4-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}piperazin-2-one
• 别名: 1-(2-chlorophenyl)-4-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.496956
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6118219
• LogD (pH = 7.4): 1.6258311
• Log P: 1.6260127
• 摩尔折射率: 114.9512 cm^3
• 极化性: 39.64379 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.55
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4