3,5-dichloro-N-methyl-4-(prop-2-en-1-yloxy)-N-(prop-2-yn-1-yl)benzamide

• ChemBase编号: 438689
• 分子式: C14H13Cl2NO2
• 平均质量: 298.16452
• 单一同位素质量: 297.03233402
• SMILES: c1(C(=O)N(CC#C)C)cc(c(c(c1)Cl)OCC=C)Cl
• Canonical SMILES: C=CCOc1c(Cl)cc(cc1Cl)C(=O)N(CC#C)C
• InChI: InChI=1S/C14H13Cl2NO2/c1-4-6-17(3)14(18)10-8-11(15)13(12(16)9-10)19-7-5-2/h1,5,8-9H,2,6-7H2,3H3
• InChIKey: SJXIYPAFHOYSNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-methyl-4-(prop-2-en-1-yloxy)-N-(prop-2-yn-1-yl)benzamide
• IUPAC传统名: 3,5-dichloro-N-methyl-4-(prop-2-en-1-yloxy)-N-(prop-2-yn-1-yl)benzamide
• 别名: 4-(allyloxy)-3,5-dichloro-N-methyl-N-prop-2-yn-1-ylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2809892
• LogD (pH = 7.4): 3.2809892
• Log P: 3.2809892
• 摩尔折射率: 77.7455 cm^3
• 极化性: 29.216686 Å^3
• 极化表面积: 29.54 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: 2
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.13
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 6