1-(4-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 569164
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C19H21N3O3/c1-13-6-8-14(9-7-13)22-11-10-21(12-17(22)23)19(24)18-15-4-2-3-5-16(15)25-20-18/h6-9H,2-5,10-12H2,1H3
• InChIKey: SAOAJELQQHWIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.293105
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3562295
• LogD (pH = 7.4): 2.3562295
• Log P: 2.3562295
• 摩尔折射率: 94.0635 cm^3
• 极化性: 34.862362 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.67
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2