2-(3-chlorophenyl)-5-methyl-4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole

• ChemBase编号: 594495
• 分子式: C17H18ClN3O
• 平均质量: 315.79732
• 单一同位素质量: 315.11383989
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)Cn1c(ncc1)C(C)C
• Canonical SMILES: Clc1cccc(c1)c1nc(c(o1)C)Cn1ccnc1C(C)C
• InChI: InChI=1S/C17H18ClN3O/c1-11(2)16-19-7-8-21(16)10-15-12(3)22-17(20-15)13-5-4-6-14(18)9-13/h4-9,11H,10H2,1-3H3
• InChIKey: PKFBOFXBFUSXJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-5-methyl-4-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1,3-oxazole
• IUPAC传统名: 2-(3-chlorophenyl)-4-[(2-isopropylimidazol-1-yl)methyl]-5-methyl-1,3-oxazole
• 别名: 2-(3-chlorophenyl)-4-[(2-isopropyl-1H-imidazol-1-yl)methyl]-5-methyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0601141
• LogD (pH = 7.4): 3.876741
• Log P: 4.021251
• 摩尔折射率: 97.4075 cm^3
• 极化性: 33.827496 Å^3
• 极化表面积: 43.85 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: 3
• 质子供体: 0
• Log P: 3.92
• LOG S: -4.85
• 极化表面积: 43.85 Å^2
• 可自由旋转的化学键: 4