N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]hex-5-enamide

• ChemBase编号: 477599
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: C(=O)(Nc1c(cc(NC(=O)CCCC=C)cc1)OC)C(C)(C)C
• Canonical SMILES: C=CCCCC(=O)Nc1ccc(c(c1)OC)NC(=O)C(C)(C)C
• InChI: InChI=1S/C18H26N2O3/c1-6-7-8-9-16(21)19-13-10-11-14(15(12-13)23-5)20-17(22)18(2,3)4/h6,10-12H,1,7-9H2,2-5H3,(H,19,21)(H,20,22)
• InChIKey: WKQIZIANXSSYSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]hex-5-enamide
• IUPAC传统名: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]hex-5-enamide
• 别名: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}hex-5-enamide

理论计算性质

JChem

• Acid pKa: 12.361056
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8207855
• LogD (pH = 7.4): 3.820781
• Log P: 3.8207855
• 摩尔折射率: 94.4236 cm^3
• 极化性: 35.253494 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.73
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 8