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

• ChemBase编号: 437013
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1(ncnc1)C(CNC(=O)CCCc1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)NCC(n1cncn1)C
• InChI: InChI=1S/C18H26N4O2/c1-4-24-17-9-8-16(10-14(17)2)6-5-7-18(23)20-11-15(3)22-13-19-12-21-22/h8-10,12-13,15H,4-7,11H2,1-3H3,(H,20,23)
• InChIKey: YZGBIDFTFUZKMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.278618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5888352
• LogD (pH = 7.4): 2.5890565
• Log P: 2.5890594
• 摩尔折射率: 106.1248 cm^3
• 极化性: 36.07247 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.71
• LOG S: -3.93
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9