4-(4-methoxyphenoxy)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 381948
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)c1ccc(Oc2ccc(cc2)OC)cc1)C
• Canonical SMILES: COc1ccc(cc1)Oc1ccc(cc1)C(=O)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H25N3O3/c1-15-21(16(2)25(4)23-15)14-24(3)22(26)17-6-8-19(9-7-17)28-20-12-10-18(27-5)11-13-20/h6-13H,14H2,1-5H3
• InChIKey: ZOGJAWLSIMTIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxyphenoxy)-N-methyl-N-[(trimethyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 4-(4-methoxyphenoxy)-N-methyl-N-[(trimethylpyrazol-4-yl)methyl]benzamide
• 别名: 4-(4-methoxyphenoxy)-N-methyl-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.095047
• LogD (pH = 7.4): 3.0970926
• Log P: 3.0971189
• 摩尔折射率: 120.891 cm^3
• 极化性: 41.368824 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -4.84
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6