1-{[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl}-4-(propan-2-yl)piperazine

• ChemBase编号: 343964
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN1CCN(CC1)C(C)C
• Canonical SMILES: Cc1cccc(c1)c1oc(c(n1)CN1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C19H27N3O/c1-14(2)22-10-8-21(9-11-22)13-18-16(4)23-19(20-18)17-7-5-6-15(3)12-17/h5-7,12,14H,8-11,13H2,1-4H3
• InChIKey: FPARFKJCQFJCSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5656022
• LogD (pH = 7.4): 2.3366613
• Log P: 3.2962613
• 摩尔折射率: 105.2979 cm^3
• 极化性: 37.193558 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 3.78
• LOG S: -2.29
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3