N-[(2-ethoxyphenyl)methyl]-N-ethyl-4-(1H-1,2,4-triazol-1-yl)butanamide

• ChemBase编号: 844417
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1cnn(c1)CCCC(=O)N(Cc1c(OCC)cccc1)CC
• Canonical SMILES: CCOc1ccccc1CN(C(=O)CCCn1cncn1)CC
• InChI: InChI=1S/C17H24N4O2/c1-3-20(12-15-8-5-6-9-16(15)23-4-2)17(22)10-7-11-21-14-18-13-19-21/h5-6,8-9,13-14H,3-4,7,10-12H2,1-2H3
• InChIKey: SSMVUADUGKSRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-4-(1H-1,2,4-triazol-1-yl)butanamide
• IUPAC传统名: N-[(2-ethoxyphenyl)methyl]-N-ethyl-4-(1,2,4-triazol-1-yl)butanamide
• 别名: N-(2-ethoxybenzyl)-N-ethyl-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): 1.6388255
• LogD (pH = 7.4): 1.6390676
• Log P: 1.6390707
• 摩尔折射率: 101.8631 cm^3
• 极化性: 34.30673 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: 2.22
• LOG S: -3.41
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 9