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

• ChemBase编号: 390342
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: c1(nc(c(o1)C)CN1CCN(C(=O)N(C)C)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nc(oc1C)c1ccccc1Cl)N(C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-13-16(20-17(25-13)14-6-4-5-7-15(14)19)12-22-8-10-23(11-9-22)18(24)21(2)3/h4-7H,8-12H2,1-3H3
• InChIKey: HAHVGUWEWVKXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4861755
• LogD (pH = 7.4): 1.9437286
• Log P: 1.9542027
• 摩尔折射率: 108.6354 cm^3
• 极化性: 38.116417 Å^3
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.89
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3