4-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}morpholine

• ChemBase编号: 380747
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(nc(n1)CC)c1cc2c(OCCO2)cc1)C(N1CCOCC1)CC
• Canonical SMILES: CCc1nc(n(n1)c1ccc2c(c1)OCCO2)C(N1CCOCC1)CC
• InChI: InChI=1S/C19H26N4O3/c1-3-15(22-7-9-24-10-8-22)19-20-18(4-2)21-23(19)14-5-6-16-17(13-14)26-12-11-25-16/h5-6,13,15H,3-4,7-12H2,1-2H3
• InChIKey: XOWGYSSTODYIJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}morpholine
• IUPAC传统名: 4-{1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-1,2,4-triazol-3-yl]propyl}morpholine
• 别名: 4-{1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethyl-1H-1,2,4-triazol-5-yl]propyl}morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.552572
• LogD (pH = 7.4): 2.7404797
• Log P: 2.743488
• 摩尔折射率: 99.7646 cm^3
• 极化性: 38.813446 Å^3
• 极化表面积: 61.64 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: 0
• Log P: 2.84
• LOG S: -3.23
• 极化表面积: 61.64 Å^2
• 可自由旋转的化学键: 5