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

• ChemBase编号: 374917
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: n1c(c(oc1c1cc(ccc1)C)C)CN(C(C1CC1)C1CC1)C
• Canonical SMILES: CN(C(C1CC1)C1CC1)Cc1nc(oc1C)c1cccc(c1)C
• InChI: InChI=1S/C20H26N2O/c1-13-5-4-6-17(11-13)20-21-18(14(2)23-20)12-22(3)19(15-7-8-15)16-9-10-16/h4-6,11,15-16,19H,7-10,12H2,1-3H3
• InChIKey: NUPZIZLEOOWBQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1465234
• LogD (pH = 7.4): 2.781824
• Log P: 4.2966805
• 摩尔折射率: 103.6346 cm^3
• 极化性: 36.779835 Å^3
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.46
• 极化表面积: 29.27 Å^2
• 可自由旋转的化学键: 6