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

• ChemBase编号: 864153
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)C)C)CN1C(C(=O)NCC1)(C)C
• Canonical SMILES: COc1ccc(cc1C)c1nc(c(o1)C)CN1CCNC(=O)C1(C)C
• InChI: InChI=1S/C19H25N3O3/c1-12-10-14(6-7-16(12)24-5)17-21-15(13(2)25-17)11-22-9-8-20-18(23)19(22,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,20,23)
• InChIKey: RQLQOOACJWJLLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.76767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8437573
• LogD (pH = 7.4): 2.234643
• Log P: 2.2428095
• 摩尔折射率: 106.5853 cm^3
• 极化性: 37.52272 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: 3.09
• LOG S: -2.47
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 3