N-(2,2-dimethyloxan-4-yl)-N-ethyl-3-pentanamidobenzamide

• ChemBase编号: 404436
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N(C1CC(OCC1)(C)C)CC)c1cc(NC(=O)CCCC)ccc1
• Canonical SMILES: CCCCC(=O)Nc1cccc(c1)C(=O)N(C1CCOC(C1)(C)C)CC
• InChI: InChI=1S/C21H32N2O3/c1-5-7-11-19(24)22-17-10-8-9-16(14-17)20(25)23(6-2)18-12-13-26-21(3,4)15-18/h8-10,14,18H,5-7,11-13,15H2,1-4H3,(H,22,24)
• InChIKey: SDKPRLCYPHMQFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.826761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1137674
• LogD (pH = 7.4): 3.1137674
• Log P: 3.1137676
• 摩尔折射率: 105.9028 cm^3
• 极化性: 40.100132 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7