4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 484928
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c12c(non1)ccc(c2)CN1CC(=O)N(Cc2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C20H22N4O2/c1-14-7-15(2)9-17(8-14)12-24-6-5-23(13-20(24)25)11-16-3-4-18-19(10-16)22-26-21-18/h3-4,7-10H,5-6,11-13H2,1-2H3
• InChIKey: BAUISDIOXSRPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-(2,1,3-benzoxadiazol-5-ylmethyl)-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4232323
• LogD (pH = 7.4): 2.9495704
• Log P: 2.9628491
• 摩尔折射率: 101.1037 cm^3
• 极化性: 39.144573 Å^3
• 极化表面积: 62.47 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: 2.98
• LOG S: -4.3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4