3,5-dichloro-N-(2-ethyl-2,5-dihydroxypentyl)-4-methylbenzamide

• ChemBase编号: 514435
• 分子式: C15H21Cl2NO3
• 平均质量: 334.23814
• 单一同位素质量: 333.0898489
• SMILES: c1(C(=O)NCC(O)(CC)CCCO)cc(c(c(c1)Cl)C)Cl
• Canonical SMILES: OCCCC(CNC(=O)c1cc(Cl)c(c(c1)Cl)C)(CC)O
• InChI: InChI=1S/C15H21Cl2NO3/c1-3-15(21,5-4-6-19)9-18-14(20)11-7-12(16)10(2)13(17)8-11/h7-8,19,21H,3-6,9H2,1-2H3,(H,18,20)
• InChIKey: RSSVRLHCMXHLEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dichloro-N-(2-ethyl-2,5-dihydroxypentyl)-4-methylbenzamide
• IUPAC传统名: 3,5-dichloro-N-(2-ethyl-2,5-dihydroxypentyl)-4-methylbenzamide
• 别名: 3,5-dichloro-N-(2-ethyl-2,5-dihydroxypentyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 14.109743
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8290572
• LogD (pH = 7.4): 2.8290575
• Log P: 2.8290575
• 摩尔折射率: 85.6109 cm^3
• 极化性: 32.872726 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 2.93
• LOG S: -4.14
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 7