3-cyclopropyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole

• ChemBase编号: 332302
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(c(oc1c1ccc(SC)cc1)C)Cn1nc(nc1)C1CC1
• Canonical SMILES: CSc1ccc(cc1)c1nc(c(o1)C)Cn1cnc(n1)C1CC1
• InChI: InChI=1S/C17H18N4OS/c1-11-15(9-21-10-18-16(20-21)12-3-4-12)19-17(22-11)13-5-7-14(23-2)8-6-13/h5-8,10,12H,3-4,9H2,1-2H3
• InChIKey: MFXNHUVLDZJULU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-({5-methyl-2-[4-(methylsulfanyl)phenyl]-1,3-oxazol-4-yl}methyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-({5-methyl-2-[4-(methylthio)phenyl]-1,3-oxazol-4-yl}methyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6209037
• LogD (pH = 7.4): 3.6210344
• Log P: 3.621036
• 摩尔折射率: 113.9691 cm^3
• 极化性: 35.227528 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -3.79
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5