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

• ChemBase编号: 686677
• 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)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C17H16N4O4/c1-10(16(18)22)20-17(23)15-8-13(25-21-15)9-24-12-4-5-14-11(7-12)3-2-6-19-14/h2-8,10H,9H2,1H3,(H2,18,22)(H,20,23)/t10-/m0/s1
• InChIKey: QTGWHNCPWDWDHD-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.257307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6298426
• LogD (pH = 7.4): 0.6815107
• Log P: 0.68222046
• 摩尔折射率: 88.3784 cm^3
• 极化性: 34.635235 Å^3
• 极化表面积: 120.34 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: -0.04
• LOG S: -2.96
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 6