4-(6-methoxypyridin-2-yl)-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenol

• ChemBase编号: 465041
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(onc(c1)C)CN(Cc1cc(c2nc(OC)ccc2)ccc1O)C
• Canonical SMILES: COc1cccc(n1)c1ccc(c(c1)CN(Cc1onc(c1)C)C)O
• InChI: InChI=1S/C19H21N3O3/c1-13-9-16(25-21-13)12-22(2)11-15-10-14(7-8-18(15)23)17-5-4-6-19(20-17)24-3/h4-10,23H,11-12H2,1-3H3
• InChIKey: CQSGOCBDFKBTQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(6-methoxypyridin-2-yl)-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenol
• IUPAC传统名: 4-(6-methoxypyridin-2-yl)-2-({methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}methyl)phenol
• 别名: 4-(6-methoxy-2-pyridinyl)-2-({methyl[(3-methyl-5-isoxazolyl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.600471
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63184124
• LogD (pH = 7.4): 2.2802906
• Log P: 2.4859226
• 摩尔折射率: 96.4892 cm^3
• 极化性: 37.884747 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: 2.15
• LOG S: -3.39
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5