4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxyethyl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase编号: 562889
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: n1n(c(nc1c1ccc(C(=O)N)cc1)CCO)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCCc1nc(nn1c1ccc2c(c1)OCCO2)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H18N4O4/c20-18(25)12-1-3-13(4-2-12)19-21-17(7-8-24)23(22-19)14-5-6-15-16(11-14)27-10-9-26-15/h1-6,11,24H,7-10H2,(H2,20,25)
• InChIKey: IVHLXTLRKBGGHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.900108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4883604
• LogD (pH = 7.4): 1.4883846
• Log P: 1.488385
• 摩尔折射率: 109.883 cm^3
• 极化性: 38.16966 Å^3
• 极化表面积: 112.49 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: 2
• Log P: 2.01
• LOG S: -3.59
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 5