4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 634209
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(OC)ccc3)CC2)c(nc(o1)CC)C
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C19H23N3O4/c1-4-16-20-13(2)18(26-16)19(24)22-9-8-21(17(23)12-22)11-14-6-5-7-15(10-14)25-3/h5-7,10H,4,8-9,11-12H2,1-3H3
• InChIKey: WBDPJBGWNWJJKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
• 别名: 4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)carbonyl]-1-(3-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.401415
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6017706
• LogD (pH = 7.4): 0.60177124
• Log P: 0.60177124
• 摩尔折射率: 95.9828 cm^3
• 极化性: 36.369728 Å^3
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.06
• 极化表面积: 75.88 Å^2
• 可自由旋转的化学键: 3