2-(2,5-dimethylphenoxy)-N-ethyl-N-(4-hydroxybutyl)propanamide

• ChemBase编号: 722875
• 分子式: C17H27NO3
• 平均质量: 293.40118
• 单一同位素质量: 293.19909373
• SMILES: C(=O)(C(Oc1c(ccc(c1)C)C)C)N(CC)CCCCO
• Canonical SMILES: OCCCCN(C(=O)C(Oc1cc(C)ccc1C)C)CC
• InChI: InChI=1S/C17H27NO3/c1-5-18(10-6-7-11-19)17(20)15(4)21-16-12-13(2)8-9-14(16)3/h8-9,12,15,19H,5-7,10-11H2,1-4H3
• InChIKey: ULXFONQIDQRNRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-ethyl-N-(4-hydroxybutyl)propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-ethyl-N-(4-hydroxybutyl)propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-ethyl-N-(4-hydroxybutyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.952347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7736027
• LogD (pH = 7.4): 2.7736027
• Log P: 2.7736027
• 摩尔折射率: 85.3486 cm^3
• 极化性: 32.934196 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.69
• LOG S: -3.64
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 8