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

• ChemBase编号: 400752
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)N(C)C)CC1)c1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1oc(c(n1)CN1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H30N4O3/c1-14-15(2)19(27-6)8-7-17(14)20-22-18(16(3)28-20)13-24-9-11-25(12-10-24)21(26)23(4)5/h7-8H,9-13H2,1-6H3
• InChIKey: USHIEXLQKYFPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[2-(4-methoxy-2,3-dimethylphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7146482
• LogD (pH = 7.4): 2.207475
• Log P: 2.2193294
• 摩尔折射率: 120.3762 cm^3
• 极化性: 42.26626 Å^3
• 极化表面积: 62.05 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: 0
• Log P: 3.31
• LOG S: -4.84
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4