N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 655069
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: C(=O)(N(Cc1n[nH]c(c1)COC)C)c1cc(OCC(=C)C)ccc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)c1cccc(c1)OCC(=C)C)C
• InChI: InChI=1S/C18H23N3O3/c1-13(2)11-24-17-7-5-6-14(8-17)18(22)21(3)10-15-9-16(12-23-4)20-19-15/h5-9H,1,10-12H2,2-4H3,(H,19,20)
• InChIKey: GYPVWSVQEFXZSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.775922
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9940468
• LogD (pH = 7.4): 1.9940666
• Log P: 1.994085
• 摩尔折射率: 94.0601 cm^3
• 极化性: 35.418606 Å^3
• 极化表面积: 67.45 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: -3.37
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8