(2E)-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide

• ChemBase编号: 409611
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: n1n(cc(/C=C/C(=O)N(C(c2ccc(cc2)OC)C)C)c1)C
• Canonical SMILES: COc1ccc(cc1)C(N(C(=O)/C=C/c1cnn(c1)C)C)C
• InChI: InChI=1S/C17H21N3O2/c1-13(15-6-8-16(22-4)9-7-15)20(3)17(21)10-5-14-11-18-19(2)12-14/h5-13H,1-4H3/b10-5+
• InChIKey: XHZHQRLLBYXTIF-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enamide
• IUPAC传统名: (2E)-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(1-methylpyrazol-4-yl)prop-2-enamide
• 别名: (2E)-N-[1-(4-methoxyphenyl)ethyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.187663
• LogD (pH = 7.4): 2.1877317
• Log P: 2.1877327
• 摩尔折射率: 99.0735 cm^3
• 极化性: 33.09323 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.53
• LOG S: -2.69
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5