2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 664630
• 分子式: C16H15N5O3S
• 平均质量: 357.387
• 单一同位素质量: 357.08956037
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(OCCO2)cc1)Cc1ncsc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1cscn1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H15N5O3S/c17-14(22)7-15-19-16(5-10-8-25-9-18-10)21(20-15)11-1-2-12-13(6-11)24-4-3-23-12/h1-2,6,8-9H,3-5,7H2,(H2,17,22)
• InChIKey: OOLLBFKTNDDJQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,3-thiazol-4-ylmethyl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(1,3-thiazol-4-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.911192
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2668071
• LogD (pH = 7.4): 1.2671258
• Log P: 1.2671299
• 摩尔折射率: 91.3409 cm^3
• 极化性: 34.92591 Å^3
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.28
• 极化表面积: 105.15 Å^2
• 可自由旋转的化学键: 5