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

• ChemBase编号: 791514
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)CC1CCCO1
• InChI: InChI=1S/C20H21N3O4/c1-23(11-15-7-4-10-25-15)20(24)16-12-27-18(22-16)13-26-17-8-2-5-14-6-3-9-21-19(14)17/h2-3,5-6,8-9,12,15H,4,7,10-11,13H2,1H3
• InChIKey: HMWDXESKHUDBQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8142673
• LogD (pH = 7.4): 1.8151803
• Log P: 1.815192
• 摩尔折射率: 97.846 cm^3
• 极化性: 38.89381 Å^3
• 极化表面积: 77.69 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: 0
• Log P: -0.65
• LOG S: -2.63
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6