3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 688990
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(nn1c1cc2c(OCCO2)cc1)C1CC1)C1ON=C(C1)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)c1nc(nn1c1ccc2c(c1)OCCO2)C1CC1)C
• InChI: InChI=1S/C19H22N4O3/c1-11(2)14-10-17(26-22-14)19-20-18(12-3-4-12)21-23(19)13-5-6-15-16(9-13)25-8-7-24-15/h5-6,9,11-12,17H,3-4,7-8,10H2,1-2H3
• InChIKey: CZARIFGOWYLCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-isopropyl-4,5-dihydro-1,2-oxazol-5-yl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-isopropyl-4,5-dihydroisoxazol-5-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.941176
• LogD (pH = 7.4): 3.948226
• Log P: 3.9483166
• 摩尔折射率: 96.0422 cm^3
• 极化性: 37.29486 Å^3
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 4