2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 553090
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1n(cc(c1)CCN(C(=O)Cc1cc(c(cc1)OC)OC)C)C
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H23N3O3/c1-19(8-7-14-11-18-20(2)12-14)17(21)10-13-5-6-15(22-3)16(9-13)23-4/h5-6,9,11-12H,7-8,10H2,1-4H3
• InChIKey: XEDJOMPAXYADNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3769535
• LogD (pH = 7.4): 1.3770542
• Log P: 1.3770555
• 摩尔折射率: 100.1786 cm^3
• 极化性: 33.948494 Å^3
• 极化表面积: 56.59 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: 4
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.23
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7