N-[1-(6-methylpyridin-2-yl)propan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 530887
• 分子式: C23H22N4O3
• 平均质量: 402.44578
• 单一同位素质量: 402.16919058
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NC(Cc1nc(ccc1)C)C
• Canonical SMILES: CC(NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)Cc1cccc(n1)C
• InChI: InChI=1S/C23H22N4O3/c1-15-5-3-7-18(25-15)11-16(2)26-23(28)22-13-20(30-27-22)14-29-19-8-9-21-17(12-19)6-4-10-24-21/h3-10,12-13,16H,11,14H2,1-2H3,(H,26,28)
• InChIKey: NZSKGEVVJXUVRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(6-methylpyridin-2-yl)propan-2-yl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[1-methyl-2-(6-methyl-2-pyridinyl)ethyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.30051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5769212
• LogD (pH = 7.4): 2.811998
• Log P: 2.815646
• 摩尔折射率: 111.6209 cm^3
• 极化性: 43.854416 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.85
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7