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

• ChemBase编号: 419168
• 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)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1nc(oc1C)c1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN3O/c1-12-15(11-20-8-6-19(2)7-9-20)18-16(21-12)13-4-3-5-14(17)10-13/h3-5,10H,6-9,11H2,1-2H3
• InChIKey: MBHHPBLFKRTAMD-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}-4-methylpiperazine
• IUPAC传统名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylpiperazine
• 别名: 1-{[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3373354
• LogD (pH = 7.4): 2.068011
• Log P: 2.6135018
• 摩尔折射率: 95.8941 cm^3
• 极化性: 33.58153 Å^3
• 极化表面积: 32.51 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: 2.32
• LOG S: -2.4
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3