4-(4-ethoxy-3-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

• ChemBase编号: 514374
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(ncn[nH]1)C(NC(=O)CCCc1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C17H24N4O2/c1-4-23-15-9-8-14(10-12(15)2)6-5-7-16(22)20-13(3)17-18-11-19-21-17/h8-11,13H,4-7H2,1-3H3,(H,20,22)(H,18,19,21)
• InChIKey: ZYHQABCVIMNVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]butanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 8.223643
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6126323
• LogD (pH = 7.4): 2.5543487
• Log P: 2.613491
• 摩尔折射率: 90.8345 cm^3
• 极化性: 34.231663 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.26
• LOG S: -3.44
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8