N-ethyl-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 381066
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C17H17N3O3/c1-3-20(2)17(21)13-10-23-15(19-13)11-22-14-8-4-6-12-7-5-9-18-16(12)14/h4-10H,3,11H2,1-2H3
• InChIKey: NSQFTMRQUZVKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-methyl-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-N-methyl-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7524862
• LogD (pH = 7.4): 1.7533993
• Log P: 1.7534108
• 摩尔折射率: 84.3399 cm^3
• 极化性: 33.39771 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.41
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4