5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 760071
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(nc(no1)c1ccccc1)c1n(CC2c3c(CCO2)cccc3)ccn1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)c1nccn1CC1OCCc2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c1-2-7-16(8-3-1)19-23-21(27-24-19)20-22-11-12-25(20)14-18-17-9-5-4-6-15(17)10-13-26-18/h1-9,11-12,18H,10,13-14H2
• InChIKey: BMUMADHPSIDDJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-1H-imidazol-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)imidazol-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1H-imidazol-2-yl]-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3677073
• LogD (pH = 7.4): 4.373664
• Log P: 4.3737407
• 摩尔折射率: 133.6396 cm^3
• 极化性: 38.904755 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.66
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 4