2-(2,5-dimethylphenoxy)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide

• ChemBase编号: 561798
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: n1(c(nnc1C)SCCNC(=O)C(Oc1c(ccc(c1)C)C)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C(Oc2cc(C)ccc2C)C)nnc1C
• InChI: InChI=1S/C18H26N4O2S/c1-6-22-15(5)20-21-18(22)25-10-9-19-17(23)14(4)24-16-11-12(2)7-8-13(16)3/h7-8,11,14H,6,9-10H2,1-5H3,(H,19,23)
• InChIKey: RKFYPYBDSANAKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.993385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7845757
• LogD (pH = 7.4): 2.7850223
• Log P: 2.785028
• 摩尔折射率: 103.6824 cm^3
• 极化性: 38.923813 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 2.53
• LOG S: -4.0
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8