4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethyl-1-methylpiperazine

• ChemBase编号: 738789
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: c1(nc(c(o1)C)CN1CC(N(CC1)C)CC)c1c(ccc(c1)OC)OC
• Canonical SMILES: CCC1CN(CCN1C)Cc1nc(oc1C)c1cc(OC)ccc1OC
• InChI: InChI=1S/C20H29N3O3/c1-6-15-12-23(10-9-22(15)3)13-18-14(2)26-20(21-18)17-11-16(24-4)7-8-19(17)25-5/h7-8,11,15H,6,9-10,12-13H2,1-5H3
• InChIKey: NRXXBEKQESVMFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethyl-1-methylpiperazine
• IUPAC传统名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethyl-1-methylpiperazine
• 别名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethyl-1-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13731778
• LogD (pH = 7.4): 1.630423
• Log P: 2.6332119
• 摩尔折射率: 112.9585 cm^3
• 极化性: 40.44165 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: 6
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.94
• 极化表面积: 50.97 Å^2
• 可自由旋转的化学键: 6