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

• ChemBase编号: 819738
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1n(c(nc1C1CC1)CCc1cc(no1)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: Oc1noc(c1)CCc1nc(nn1c1ccc2c(c1)OCCO2)C1CC1
• InChI: InChI=1S/C18H18N4O4/c23-17-10-13(26-21-17)4-6-16-19-18(11-1-2-11)20-22(16)12-3-5-14-15(9-12)25-8-7-24-14/h3,5,9-11H,1-2,4,6-8H2,(H,21,23)
• InChIKey: DPEQCAMYRFAOMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.26439
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8916566
• LogD (pH = 7.4): 1.8247082
• Log P: 2.9604146
• 摩尔折射率: 94.1063 cm^3
• 极化性: 35.314995 Å^3
• 极化表面积: 95.43 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: 7
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.01
• 极化表面积: 95.43 Å^2
• 可自由旋转的化学键: 5