N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 616285
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(OCC(=C)C)ccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H23N3O3/c1-13(2)11-24-15-7-5-6-14(10-15)18(22)20-16(12-23-4)17-8-9-19-21(17)3/h5-10,16H,1,11-12H2,2-4H3,(H,20,22)
• InChIKey: AMQOLPZVTZCURS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.637873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9495271
• LogD (pH = 7.4): 1.9496266
• Log P: 1.9496279
• 摩尔折射率: 104.0482 cm^3
• 极化性: 35.342983 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.36
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8