N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase编号: 430549
• 分子式: C21H33NO3
• 平均质量: 347.49162
• 单一同位素质量: 347.24604392
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CCN(C(=O)c1cccc(c1)CCC(O)(C)C)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H33NO3/c1-6-22(18-11-13-25-21(4,5)15-18)19(23)17-9-7-8-16(14-17)10-12-20(2,3)24/h7-9,14,18,24H,6,10-13,15H2,1-5H3
• InChIKey: LDGFYIKCEVRZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-(3-hydroxy-3-methylbutyl)benzamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethyl-3-(3-hydroxy-3-methylbutyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9494154
• LogD (pH = 7.4): 2.9494157
• Log P: 2.9494157
• 摩尔折射率: 102.4398 cm^3
• 极化性: 39.444828 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6