N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-6-carboxamide

• ChemBase编号: 750229
• 分子式: C21H17N3O2
• 平均质量: 343.37858
• 单一同位素质量: 343.1320768
• SMILES: n1c(cc(o1)CN(C(=O)c1cc2c(nccc2)cc1)C)c1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H17N3O2/c1-24(14-18-13-20(23-26-18)15-6-3-2-4-7-15)21(25)17-9-10-19-16(12-17)8-5-11-22-19/h2-13H,14H2,1H3
• InChIKey: RGSRGDXVWRGPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-6-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]quinoline-6-carboxamide
• 别名: N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-6-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4577334
• LogD (pH = 7.4): 3.4708185
• Log P: 3.4709883
• 摩尔折射率: 99.5474 cm^3
• 极化性: 40.03093 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.06
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4