N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide

• ChemBase编号: 434326
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1[nH]cc(c1)CCC(=O)N(CCOc1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OCCN(C(=O)CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-13-4-5-14(2)16(10-13)22-9-8-20(3)17(21)7-6-15-11-18-19-12-15/h4-5,10-12H,6-9H2,1-3H3,(H,18,19)
• InChIKey: YZPRDNIOOLUVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide
• 别名: N-[2-(2,5-dimethylphenoxy)ethyl]-N-methyl-3-(1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.310016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6709058
• LogD (pH = 7.4): 2.6710467
• Log P: 2.6710486
• 摩尔折射率: 87.9042 cm^3
• 极化性: 33.19242 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 2.52
• LOG S: -3.55
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7