2,2-dimethyl-N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

• ChemBase编号: 738511
• 分子式: C23H24N2O4
• 平均质量: 392.44766
• 单一同位素质量: 392.17360726
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)Nc1c(C(=O)NCc2cc(ccc2)C)cccc1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)Nc1ccccc1C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C23H24N2O4/c1-15-7-6-8-16(11-15)14-24-21(27)18-9-4-5-10-19(18)25-22(28)20-12-17(26)13-23(2,3)29-20/h4-12H,13-14H2,1-3H3,(H,24,27)(H,25,28)
• InChIKey: LRBIZQONFHSIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide
• IUPAC传统名: 6,6-dimethyl-N-(2-{[(3-methylphenyl)methyl]carbamoyl}phenyl)-4-oxo-5H-pyran-2-carboxamide
• 别名: 2,2-dimethyl-N-(2-{[(3-methylbenzyl)amino]carbonyl}phenyl)-4-oxo-3,4-dihydro-2H-pyran-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.439193
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9148865
• LogD (pH = 7.4): 3.9148495
• Log P: 3.9148872
• 摩尔折射率: 113.9802 cm^3
• 极化性: 42.08544 Å^3
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.34
• LOG S: -4.92
• 极化表面积: 84.5 Å^2
• 可自由旋转的化学键: 5