3-cyclopentyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

• ChemBase编号: 791089
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc(c(o1)C)Cn1nc(nc1)C1CCCC1)c1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)c1oc(c(n1)Cn1cnc(n1)C1CCCC1)C)F
• InChI: InChI=1S/C19H21FN4O2/c1-12-17(10-24-11-21-18(23-24)13-5-3-4-6-13)22-19(26-12)15-9-14(25-2)7-8-16(15)20/h7-9,11,13H,3-6,10H2,1-2H3
• InChIKey: KUDZFSZNKRJZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• 别名: 3-cyclopentyl-1-{[2-(2-fluoro-5-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7546868
• LogD (pH = 7.4): 3.7548134
• Log P: 3.754815
• 摩尔折射率: 117.0918 cm^3
• 极化性: 36.245922 Å^3
• 极化表面积: 65.97 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.47
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 5