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

• ChemBase编号: 611270
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(nc(c(o1)C)CN1C(C(=O)NCC1)C)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1nc(c(o1)C)CN1CCNC(=O)C1C
• InChI: InChI=1S/C19H25N3O3/c1-11-12(2)17(24-5)7-6-15(11)19-21-16(14(4)25-19)10-22-9-8-20-18(23)13(22)3/h6-7,13H,8-10H2,1-5H3,(H,20,23)
• InChIKey: GEVAPWDLJWVQLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.677319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0737815
• LogD (pH = 7.4): 2.3192341
• Log P: 2.323465
• 摩尔折射率: 106.9132 cm^3
• 极化性: 37.445957 Å^3
• 极化表面积: 67.6 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: 1
• Log P: 1.96
• LOG S: -3.38
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4