4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

• ChemBase编号: 589905
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)N(C)C)CC1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1oc(c(n1)CN1CCN(CC1)C(=O)N(C)C)C)OC
• InChI: InChI=1S/C20H28N4O4/c1-14-17(13-23-8-10-24(11-9-23)20(25)22(2)3)21-19(28-14)16-12-15(26-4)6-7-18(16)27-5/h6-7,12H,8-11,13H2,1-5H3
• InChIKey: VLXANGUDSXZKDH-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}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[2-(2,5-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5865711
• LogD (pH = 7.4): 1.025041
• Log P: 1.0348154
• 摩尔折射率: 116.757 cm^3
• 极化性: 41.27633 Å^3
• 极化表面积: 71.28 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: 2.17
• LOG S: -3.88
• 极化表面积: 71.28 Å^2
• 可自由旋转的化学键: 5