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

• ChemBase编号: 715810
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: n1c(cc(o1)CN(C(c1ncccc1)CC)C)C(C)C
• Canonical SMILES: CCC(c1ccccn1)N(Cc1onc(c1)C(C)C)C
• InChI: InChI=1S/C16H23N3O/c1-5-16(14-8-6-7-9-17-14)19(4)11-13-10-15(12(2)3)18-20-13/h6-10,12,16H,5,11H2,1-4H3
• InChIKey: SOWVREKJCXVSJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.999025
• LogD (pH = 7.4): 3.1690545
• Log P: 3.2536407
• 摩尔折射率: 80.6645 cm^3
• 极化性: 31.179234 Å^3
• 极化表面积: 42.16 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: 4
• 质子供体: 0
• Log P: 2.43
• LOG S: -0.96
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6