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

• ChemBase编号: 414836
• 分子式: C18H23ClN4O2
• 平均质量: 362.85382
• 单一同位素质量: 362.15095368
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CCN(C(=O)N(C)C)CC1
• Canonical SMILES: Clc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H23ClN4O2/c1-13-16(20-17(25-13)14-5-4-6-15(19)11-14)12-22-7-9-23(10-8-22)18(24)21(2)3/h4-6,11H,7-10,12H2,1-3H3
• InChIKey: QUGSKQPMIGJDPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• IUPAC传统名: 4-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-N,N-dimethylpiperazine-1-carboxamide
• 别名: 4-{[2-(3-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): 1.4718887
• LogD (pH = 7.4): 1.9432038
• Log P: 1.9542027
• 摩尔折射率: 108.6354 cm^3
• 极化性: 38.098953 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: 3.02
• LOG S: -4.42
• 极化表面积: 52.82 Å^2
• 可自由旋转的化学键: 3