N-methyl-N-(oxolan-3-yl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 425489
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1c2ncccc2ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)C1COCC1
• InChI: InChI=1S/C19H19N3O4/c1-22(14-7-9-24-11-14)19(23)16-10-15(26-21-16)12-25-17-6-2-4-13-5-3-8-20-18(13)17/h2-6,8,10,14H,7,9,11-12H2,1H3
• InChIKey: GUPRDXDYWGVNAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(oxolan-3-yl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-methyl-N-(oxolan-3-yl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-methyl-5-[(8-quinolinyloxy)methyl]-N-(tetrahydro-3-furanyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5663862
• LogD (pH = 7.4): 1.5673062
• Log P: 1.567318
• 摩尔折射率: 94.4845 cm^3
• 极化性: 37.060028 Å^3
• 极化表面积: 77.69 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.7
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5