2,6-dimethoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase编号: 379796
• 分子式: C19H26N4O4S
• 平均质量: 406.49914
• 单一同位素质量: 406.16747633
• SMILES: n1(c(nnc1CCNC(=O)c1c(OC)cccc1OC)SCC1OCCC1)C
• Canonical SMILES: COc1cccc(c1C(=O)NCCc1nnc(n1C)SCC1CCCO1)OC
• InChI: InChI=1S/C19H26N4O4S/c1-23-16(21-22-19(23)28-12-13-6-5-11-27-13)9-10-20-18(24)17-14(25-2)7-4-8-15(17)26-3/h4,7-8,13H,5-6,9-12H2,1-3H3,(H,20,24)
• InChIKey: KQEJPUKOIBQYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC传统名: 2,6-dimethoxy-N-(2-{4-methyl-5-[(oxolan-2-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• 别名: 2,6-dimethoxy-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: 13.381859
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3829414
• LogD (pH = 7.4): 1.382996
• Log P: 1.382997
• 摩尔折射率: 110.3563 cm^3
• 极化性: 41.472645 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 0.2
• LOG S: -5.34
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7