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

• ChemBase编号: 583321
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H23N3O4/c25-20(23-14-21(26)9-2-1-3-10-21)17-12-16(28-24-17)13-27-18-8-4-6-15-7-5-11-22-19(15)18/h4-8,11-12,26H,1-3,9-10,13-14H2,(H,23,25)
• InChIKey: WUBYMPJQHRHAEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.474421
• LogD (pH = 7.4): 2.4753342
• Log P: 2.4753528
• 摩尔折射率: 103.1738 cm^3
• 极化性: 40.665184 Å^3
• 极化表面积: 97.48 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: 2
• Log P: 3.06
• LOG S: -5.36
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 6