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

• ChemBase编号: 782329
• 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)NCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NCC1CCCCO1
• InChI: InChI=1S/C20H21N3O4/c24-20(22-11-15-7-1-2-10-25-15)16-12-27-18(23-16)13-26-17-8-3-5-14-6-4-9-21-19(14)17/h3-6,8-9,12,15H,1-2,7,10-11,13H2,(H,22,24)
• InChIKey: UBRUGRLHQGRXDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.184642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0351598
• LogD (pH = 7.4): 2.0360665
• Log P: 2.0360847
• 摩尔折射率: 97.5503 cm^3
• 极化性: 38.89393 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 2.65
• LOG S: -4.57
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6