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

• ChemBase编号: 649148
• 分子式: C16H20ClN3O
• 平均质量: 305.8025
• 单一同位素质量: 305.12948996
• SMILES: n1c(c(oc1c1cc(Cl)ccc1)C)CN1CC(NCC1)C
• Canonical SMILES: CC1NCCN(C1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O/c1-11-9-20(7-6-18-11)10-15-12(2)21-16(19-15)13-4-3-5-14(17)8-13/h3-5,8,11,18H,6-7,9-10H2,1-2H3
• InChIKey: IRFPYQGZWHNILV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5037513
• LogD (pH = 7.4): 0.75297785
• Log P: 2.6470287
• 摩尔折射率: 95.0182 cm^3
• 极化性: 33.58153 Å^3
• 极化表面积: 41.3 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: 1
• Log P: 3.25
• LOG S: -3.2
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 3