(2S)-2-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanamide

• ChemBase编号: 370889
• 分子式: C17H16N4O4
• 平均质量: 340.33334
• 单一同位素质量: 340.11715501
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N[C@H](C(=O)N)C
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C17H16N4O4/c1-10(16(18)22)20-17(23)12-8-25-14(21-12)9-24-13-6-2-4-11-5-3-7-19-15(11)13/h2-8,10H,9H2,1H3,(H2,18,22)(H,20,23)/t10-/m0/s1
• InChIKey: INQVZWXHLMSPAE-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanamide
• IUPAC传统名: (2S)-2-({2-[(quinolin-8-yloxy)methyl]-1,3-oxazol-4-yl}formamido)propanamide
• 别名: N-[(1S)-2-amino-1-methyl-2-oxoethyl]-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.283643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4118071
• LogD (pH = 7.4): 0.41271517
• Log P: 0.4127318
• 摩尔折射率: 87.0953 cm^3
• 极化性: 34.63732 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: -0.61
• LOG S: -2.47
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 6