N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 567477
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1cnn(c1)CCCC(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CCCn1cncn1)Cc1ccccc1OC
• InChI: InChI=1S/C17H22N4O2/c1-3-10-20(12-15-7-4-5-8-16(15)23-2)17(22)9-6-11-21-14-18-13-19-21/h3-5,7-8,13-14H,1,6,9-12H2,2H3
• InChIKey: WREIEIUPVUSMRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-allyl-N-(2-methoxybenzyl)-4-(1H-1,2,4-triazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6564595
• LogD (pH = 7.4): 1.6567016
• Log P: 1.6567047
• 摩尔折射率: 101.5286 cm^3
• 极化性: 34.0638 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.15
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9