N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 416033
• 分子式: C19H15N5O4
• 平均质量: 377.3535
• 单一同位素质量: 377.11240399
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NCc1cc(ncn1)O
• Canonical SMILES: Oc1ncnc(c1)CNC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C19H15N5O4/c25-16-7-13(22-11-23-16)8-21-19(26)14-9-28-17(24-14)10-27-15-5-1-3-12-4-2-6-20-18(12)15/h1-7,9,11H,8,10H2,(H,21,26)(H,22,23,25)
• InChIKey: PJTZCGQLKTZUQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-[(6-hydroxypyrimidin-4-yl)methyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.520419
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3453271
• LogD (pH = 7.4): 1.3462106
• Log P: 1.3462538
• 摩尔折射率: 97.7437 cm^3
• 极化性: 38.157204 Å^3
• 极化表面积: 123.26 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: 8
• 质子供体: 2
• Log P: -1.49
• LOG S: -1.99
• 极化表面积: 123.26 Å^2
• 可自由旋转的化学键: 6