2-{4-[2-(2-methoxy-4-methylphenoxy)ethyl]piperazin-1-yl}-1,3-benzoxazole

• ChemBase编号: 521936
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(nc2c(o1)cccc2)N1CCN(CC1)CCOc1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1OCCN1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C21H25N3O3/c1-16-7-8-19(20(15-16)25-2)26-14-13-23-9-11-24(12-10-23)21-22-17-5-3-4-6-18(17)27-21/h3-8,15H,9-14H2,1-2H3
• InChIKey: XNLBQTATFJNMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methoxy-4-methylphenoxy)ethyl]piperazin-1-yl}-1,3-benzoxazole
• IUPAC传统名: 2-{4-[2-(2-methoxy-4-methylphenoxy)ethyl]piperazin-1-yl}-1,3-benzoxazole
• 别名: 2-{4-[2-(2-methoxy-4-methylphenoxy)ethyl]piperazin-1-yl}-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3373375
• LogD (pH = 7.4): 3.7769635
• Log P: 3.9590786
• 摩尔折射率: 104.7317 cm^3
• 极化性: 41.363033 Å^3
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.94
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6