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

• ChemBase编号: 713603
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1nc(nc1)C1CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)Cn1cnc(n1)C1CC1)C
• InChI: InChI=1S/C16H15ClN4O/c1-10-14(8-21-9-18-15(20-21)11-5-6-11)19-16(22-10)12-3-2-4-13(17)7-12/h2-4,7,9,11H,5-6,8H2,1H3
• InChIKey: HMCDGPUOGFTZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-cyclopropyl-1H-1,2,4-triazole
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-cyclopropyl-1,2,4-triazole
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-cyclopropyl-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): 3.527507
• LogD (pH = 7.4): 3.5276368
• Log P: 3.5276384
• 摩尔折射率: 106.015 cm^3
• 极化性: 32.22776 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.67
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4