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

• ChemBase编号: 629293
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CC=C)C
• Canonical SMILES: C=CCN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C
• InChI: InChI=1S/C18H17N3O3/c1-3-10-21(2)18(22)14-11-24-16(20-14)12-23-15-8-4-6-13-7-5-9-19-17(13)15/h3-9,11H,1,10,12H2,2H3
• InChIKey: FYGQBGPAMWVPGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(prop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(prop-2-en-1-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-allyl-N-methyl-2-[(quinolin-8-yloxy)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): 2.126928
• LogD (pH = 7.4): 2.127841
• Log P: 2.1278527
• 摩尔折射率: 88.754 cm^3
• 极化性: 34.996372 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.01
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6