N-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide

• ChemBase编号: 404871
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCC(=O)NC
• Canonical SMILES: CNC(=O)CNC(=O)c1noc(c1)COc1ccc2c(c1)cccn2
• InChI: InChI=1S/C17H16N4O4/c1-18-16(22)9-20-17(23)15-8-13(25-21-15)10-24-12-4-5-14-11(7-12)3-2-6-19-14/h2-8H,9-10H2,1H3,(H,18,22)(H,20,23)
• InChIKey: HSKTXQPFCACPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• IUPAC传统名: N-methyl-2-({5-[(quinolin-6-yloxy)methyl]-1,2-oxazol-3-yl}formamido)acetamide
• 别名: N-[2-(methylamino)-2-oxoethyl]-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.125922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2847544
• LogD (pH = 7.4): 0.33642057
• Log P: 0.3371323
• 摩尔折射率: 88.7812 cm^3
• 极化性: 34.63524 Å^3
• 极化表面积: 106.35 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: 2
• Log P: -0.48
• LOG S: -2.58
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6