N-methyl-N-(1,2-oxazol-5-ylmethyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 848878
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1oncc1)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)Cc1ccno1
• InChI: InChI=1S/C19H16N4O4/c1-23(11-15-6-8-21-26-15)19(24)18-10-16(27-22-18)12-25-14-4-5-17-13(9-14)3-2-7-20-17/h2-10H,11-12H2,1H3
• InChIKey: XDSNHXNSTQIULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-5-ylmethyl)-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(isoxazol-5-ylmethyl)-N-methyl-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6227331
• LogD (pH = 7.4): 1.6744068
• Log P: 1.6751113
• 摩尔折射率: 96.8065 cm^3
• 极化性: 37.155533 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: -0.45
• LOG S: -2.78
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6