N-(oxan-2-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 383940
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)NCC1OCCCC1
• Canonical SMILES: O=C(c1coc(n1)COc1ccc2c(c1)cccn2)NCC1CCCCO1
• InChI: InChI=1S/C20H21N3O4/c24-20(22-11-16-5-1-2-9-25-16)18-12-27-19(23-18)13-26-15-6-7-17-14(10-15)4-3-8-21-17/h3-4,6-8,10,12,16H,1-2,5,9,11,13H2,(H,22,24)
• InChIKey: WGTPSXFRLACJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-2-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(oxan-2-ylmethyl)-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(6-quinolinyloxy)methyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.184645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9839927
• LogD (pH = 7.4): 2.0353777
• Log P: 2.0360847
• 摩尔折射率: 97.5503 cm^3
• 极化性: 38.887512 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: -4.55
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6