N-(2-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]formamido}ethyl)acetamide

• ChemBase编号: 616596
• 分子式: C14H16Cl2N2O3
• 平均质量: 331.19444
• 单一同位素质量: 330.05379774
• SMILES: c1(c(cc(C(=O)NCCNC(=O)C)cc1Cl)Cl)OCC=C
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)NCCNC(=O)C
• InChI: InChI=1S/C14H16Cl2N2O3/c1-3-6-21-13-11(15)7-10(8-12(13)16)14(20)18-5-4-17-9(2)19/h3,7-8H,1,4-6H2,2H3,(H,17,19)(H,18,20)
• InChIKey: WGJYWAJJDRQUJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[3,5-dichloro-4-(prop-2-en-1-yloxy)phenyl]formamido}ethyl)acetamide
• 别名: N-[2-(acetylamino)ethyl]-4-(allyloxy)-3,5-dichlorobenzamide

理论计算性质

JChem

• Acid pKa: 13.498756
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8510927
• LogD (pH = 7.4): 1.8510926
• Log P: 1.8510929
• 摩尔折射率: 82.6622 cm^3
• 极化性: 31.584423 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.39
• LOG S: -3.66
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7