N-methyl-2-(N-methyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)acetamide

• ChemBase编号: 680769
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(CC(=O)NC)C
• Canonical SMILES: CNC(=O)CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C18H18N4O4/c1-19-16(23)9-22(2)18(24)15-10-26-17(21-15)11-25-13-5-6-14-12(8-13)4-3-7-20-14/h3-8,10H,9,11H2,1-2H3,(H,19,23)
• InChIKey: RIYFDOHKWYDMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(N-methyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)acetamide
• IUPAC传统名: N-methyl-2-(N-methyl-1-{2-[(quinolin-6-yloxy)methyl]-1,3-oxazol-4-yl}formamido)acetamide
• 别名: N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.287841
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23922792
• LogD (pH = 7.4): 0.29061922
• Log P: 0.29131967
• 摩尔折射率: 92.3948 cm^3
• 极化性: 36.466045 Å^3
• 极化表面积: 97.56 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: 1
• Log P: -1.45
• LOG S: -1.86
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6