N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

• ChemBase编号: 849878
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: c1(cc(=O)cc(o1)C)C(=O)NCCC1(CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: O=c1cc(C)oc(c1)C(=O)NCCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C22H27NO4/c1-16-13-18(24)14-19(27-16)20(25)23-11-9-22(17-7-5-4-6-8-17)10-12-26-21(2,3)15-22/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,25)
• InChIKey: HUBBCGXRHDCBFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide
• IUPAC传统名: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-6-methyl-4-oxopyran-2-carboxamide
• 别名: N-[2-(2,2-dimethyl-4-phenyltetrahydro-2H-pyran-4-yl)ethyl]-6-methyl-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.024115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7570167
• LogD (pH = 7.4): 2.7570167
• Log P: 2.757017
• 摩尔折射率: 107.3774 cm^3
• 极化性: 40.517204 Å^3
• 极化表面积: 64.63 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: 1
• Log P: 2.42
• LOG S: -3.96
• 极化表面积: 68.54 Å^2
• 可自由旋转的化学键: 5