4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-one

• ChemBase编号: 738437
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(c(o1)C)CN1CC(=O)N(CC1)C)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc(c(o1)C)CN1CCN(C(=O)C1)C
• InChI: InChI=1S/C21H23N3O3/c1-14-18(12-24-11-10-23(2)20(25)13-24)22-21(27-14)17-8-9-19(26-3)16-7-5-4-6-15(16)17/h4-9H,10-13H2,1-3H3
• InChIKey: TWNSQIVBHRWFCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-one
• IUPAC传统名: 4-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-one
• 别名: 4-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-methylpiperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6836221
• LogD (pH = 7.4): 1.93661
• Log P: 1.9410108
• 摩尔折射率: 113.6838 cm^3
• 极化性: 41.435017 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.29
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4