1-(4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 822540
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: n1c(c(oc1c1cc(c(cc1)OC)OC)C)CN1CCN(C(=O)C)CC1
• Canonical SMILES: COc1cc(ccc1OC)c1nc(c(o1)C)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25N3O4/c1-13-16(12-21-7-9-22(10-8-21)14(2)23)20-19(26-13)15-5-6-17(24-3)18(11-15)25-4/h5-6,11H,7-10,12H2,1-4H3
• InChIKey: HVERATLZXRPZBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.34446555
• LogD (pH = 7.4): 0.90610015
• Log P: 0.9210088
• 摩尔折射率: 108.2869 cm^3
• 极化性: 38.288784 Å^3
• 极化表面积: 68.04 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: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -0.77
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 3