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

• ChemBase编号: 446649
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(C1CCCCC1)C
• Canonical SMILES: CN(C1CCCCC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C19H26N2O/c1-14-8-7-9-16(12-14)19-20-18(15(2)22-19)13-21(3)17-10-5-4-6-11-17/h7-9,12,17H,4-6,10-11,13H2,1-3H3
• InChIKey: LPYFEOMHSQEKCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5243669
• LogD (pH = 7.4): 3.2565444
• Log P: 4.4750295
• 摩尔折射率: 101.0946 cm^3
• 极化性: 35.671864 Å^3
• 极化表面积: 29.27 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: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.12
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 4