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

• ChemBase编号: 410434
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n1[nH]c(cn1)SCCNC(=O)CCC(=O)c1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)NCCSc1[nH]nnc1
• InChI: InChI=1S/C17H22N4O3S/c1-3-24-15-6-4-13(10-12(15)2)14(22)5-7-16(23)18-8-9-25-17-11-19-21-20-17/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,18,23)(H,19,20,21)
• InChIKey: SRROYLQHJWDRND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.563879
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6642556
• LogD (pH = 7.4): 1.4483446
• Log P: 1.6678994
• 摩尔折射率: 98.6748 cm^3
• 极化性: 37.378353 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -4.05
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 10