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

• ChemBase编号: 763863
• 分子式: C15H23N3O2
• 平均质量: 277.36202
• 单一同位素质量: 277.17902699
• SMILES: n1c(occ1CN(Cc1noc(c1)C(C)C)C)C(C)C
• Canonical SMILES: CN(Cc1coc(n1)C(C)C)Cc1noc(c1)C(C)C
• InChI: InChI=1S/C15H23N3O2/c1-10(2)14-6-12(17-20-14)7-18(5)8-13-9-19-15(16-13)11(3)4/h6,9-11H,7-8H2,1-5H3
• InChIKey: TWCYTFHVAIFMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}){[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}amine
• IUPAC传统名: [(5-isopropyl-1,2-oxazol-3-yl)methyl][(2-isopropyl-1,3-oxazol-4-yl)methyl]methylamine
• 别名: 1-(5-isopropylisoxazol-3-yl)-N-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4149554
• LogD (pH = 7.4): 2.5599394
• Log P: 2.5621397
• 摩尔折射率: 78.1077 cm^3
• 极化性: 29.830557 Å^3
• 极化表面积: 55.3 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: 5
• 质子供体: 0
• Log P: 1.88
• LOG S: -1.82
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6