N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 817070
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(ncnn1C)C(NC(=O)c1c(OCC(=C)C)cccc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccccc1OCC(=C)C)C
• InChI: InChI=1S/C19H26N4O2/c1-13(2)10-16(18-20-12-21-23(18)5)22-19(24)15-8-6-7-9-17(15)25-11-14(3)4/h6-9,12-13,16H,3,10-11H2,1-2,4-5H3,(H,22,24)
• InChIKey: SRFNDNGSRBHXHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.069141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2263153
• LogD (pH = 7.4): 3.2263558
• Log P: 3.2263565
• 摩尔折射率: 110.1256 cm^3
• 极化性: 37.4502 Å^3
• 极化表面积: 69.04 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: 3.5
• LOG S: -4.69
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8