4-methoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 350233
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(nnc1CCNC(=O)c1ccc(cc1)OC)SCC1OCCC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCCc1nnc(n1C)SCC1CCCO1
• InChI: InChI=1S/C18H24N4O3S/c1-22-16(20-21-18(22)26-12-15-4-3-11-25-15)9-10-19-17(23)13-5-7-14(24-2)8-6-13/h5-8,15H,3-4,9-12H2,1-2H3,(H,19,23)
• InChIKey: DRDYHJGKXHZVAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 4-methoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 4-methoxy-N-(2-{4-methyl-5-[(tetrahydro-2-furanylmethyl)thio]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.072066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5406123
• LogD (pH = 7.4): 1.5406677
• Log P: 1.5406684
• 摩尔折射率: 103.8931 cm^3
• 极化性: 38.92769 Å^3
• 极化表面积: 78.27 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: 6
• 质子供体: 1
• Log P: 0.32
• LOG S: -5.16
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 7