N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxane-4-carboxamide

• ChemBase编号: 421540
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(Nc1c(cccc1C)C)c1c(NC(=O)C2CCOCC2)cccc1
• Canonical SMILES: O=C(C1CCOCC1)Nc1ccccc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C21H24N2O3/c1-14-6-5-7-15(2)19(14)23-21(25)17-8-3-4-9-18(17)22-20(24)16-10-12-26-13-11-16/h3-9,16H,10-13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: JJXRYWDECIOCFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxane-4-carboxamide
• IUPAC传统名: N-{2-[(2,6-dimethylphenyl)carbamoyl]phenyl}oxane-4-carboxamide
• 别名: N-(2-{[(2,6-dimethylphenyl)amino]carbonyl}phenyl)tetrahydro-2H-pyran-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.4633665
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7506895
• LogD (pH = 7.4): 3.750686
• Log P: 3.7506895
• 摩尔折射率: 105.2876 cm^3
• 极化性: 38.67488 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.13
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4