2-(2,5-dimethylphenoxy)-N-[2-(1H-imidazol-1-yl)ethyl]propanamide

• ChemBase编号: 439948
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(OC(C(=O)NCCn2cncc2)C)c(ccc(c1)C)C
• Canonical SMILES: O=C(C(Oc1cc(C)ccc1C)C)NCCn1cncc1
• InChI: InChI=1S/C16H21N3O2/c1-12-4-5-13(2)15(10-12)21-14(3)16(20)18-7-9-19-8-6-17-11-19/h4-6,8,10-11,14H,7,9H2,1-3H3,(H,18,20)
• InChIKey: VFQRSVWXSTZNRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[2-(1H-imidazol-1-yl)ethyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[2-(imidazol-1-yl)ethyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-[2-(1H-imidazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.095405
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6811025
• LogD (pH = 7.4): 2.145439
• Log P: 2.2128253
• 摩尔折射率: 81.8415 cm^3
• 极化性: 31.358469 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.26
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6