N-[(2,4-dichloro-6-methylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide

• ChemBase编号: 401882
• 分子式: C14H17Cl2NO2
• 平均质量: 302.19628
• 单一同位素质量: 301.06363415
• SMILES: C1(C(=O)NCc2c(cc(cc2C)Cl)Cl)(CC1)COC
• Canonical SMILES: COCC1(CC1)C(=O)NCc1c(C)cc(cc1Cl)Cl
• InChI: InChI=1S/C14H17Cl2NO2/c1-9-5-10(15)6-12(16)11(9)7-17-13(18)14(3-4-14)8-19-2/h5-6H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: PJGTVCDKWRMECQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dichloro-6-methylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(2,4-dichloro-6-methylphenyl)methyl]-1-(methoxymethyl)cyclopropane-1-carboxamide
• 别名: N-(2,4-dichloro-6-methylbenzyl)-1-(methoxymethyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.89302
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3375375
• LogD (pH = 7.4): 3.3375373
• Log P: 3.3375375
• 摩尔折射率: 77.0521 cm^3
• 极化性: 29.941015 Å^3
• 极化表面积: 38.33 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: 1
• Log P: 2.42
• LOG S: -3.47
• 极化表面积: 38.33 Å^2
• 可自由旋转的化学键: 5