2-[2-(butan-2-yl)phenoxy]-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide

• ChemBase编号: 501862
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)COc1c(C(CC)C)cccc1)C)C
• Canonical SMILES: CCC(c1ccccc1OCC(=O)N(CCCc1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C21H31N3O2/c1-6-15(2)18-10-7-8-12-20(18)26-14-21(25)24(5)13-9-11-19-16(3)22-23-17(19)4/h7-8,10,12,15H,6,9,11,13-14H2,1-5H3,(H,22,23)
• InChIKey: CQMRZGCWZINBMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(butan-2-yl)phenoxy]-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-2-[2-(sec-butyl)phenoxy]acetamide
• 别名: 2-(2-sec-butylphenoxy)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.18228
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7129188
• LogD (pH = 7.4): 3.71632
• Log P: 3.7163637
• 摩尔折射率: 106.4104 cm^3
• 极化性: 40.475563 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.87
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 9