4-(6-methoxypyridin-2-yl)-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol

• ChemBase编号: 821842
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(CN(C(c2nocc2)C)C)cc(c2nc(OC)ccc2)ccc1O
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN(C(c1nocc1)C)C)O
• InChI: InChI=1S/C19H21N3O3/c1-13(16-9-10-25-21-16)22(2)12-15-11-14(7-8-18(15)23)17-5-4-6-19(20-17)24-3/h4-11,13,23H,12H2,1-3H3
• InChIKey: MSEHSPKEUAFBDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-2-yl)-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol
• IUPAC传统名: 4-(6-methoxypyridin-2-yl)-2-({methyl[1-(1,2-oxazol-3-yl)ethyl]amino}methyl)phenol
• 别名: 2-{[[1-(3-isoxazolyl)ethyl](methyl)amino]methyl}-4-(6-methoxy-2-pyridinyl)phenol

理论计算性质

JChem

• Acid pKa: 8.409657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6629952
• LogD (pH = 7.4): 3.1899412
• Log P: 3.271094
• 摩尔折射率: 95.9919 cm^3
• 极化性: 37.965206 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.99
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5