[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine

• ChemBase编号: 817881
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: c1(onc(c1)C)CN(C(c1ncccc1)COC)C
• Canonical SMILES: COCC(N(Cc1onc(c1)C)C)c1ccccn1
• InChI: InChI=1S/C14H19N3O2/c1-11-8-12(19-16-11)9-17(2)14(10-18-3)13-6-4-5-7-15-13/h4-8,14H,9-10H2,1-3H3
• InChIKey: XEXURCITIPZAGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• IUPAC传统名: [2-methoxy-1-(pyridin-2-yl)ethyl](methyl)[(3-methyl-1,2-oxazol-5-yl)methyl]amine
• 别名: (2-methoxy-1-pyridin-2-ylethyl)methyl[(3-methylisoxazol-5-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.45362073
• LogD (pH = 7.4): 1.0662723
• Log P: 1.0838126
• 摩尔折射率: 73.234 cm^3
• 极化性: 28.190767 Å^3
• 极化表面积: 51.39 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: -0.02
• LOG S: 0.58
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6