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

• ChemBase编号: 424262
• 分子式: C20H20N4O4
• 平均质量: 380.3972
• 单一同位素质量: 380.14845514
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC1(C(=O)N)CCCC1
• Canonical SMILES: NC(=O)C1(CCCC1)NC(=O)c1coc(n1)COc1cccc2c1nccc2
• InChI: InChI=1S/C20H20N4O4/c21-19(26)20(8-1-2-9-20)24-18(25)14-11-28-16(23-14)12-27-15-7-3-5-13-6-4-10-22-17(13)15/h3-7,10-11H,1-2,8-9,12H2,(H2,21,26)(H,24,25)
• InChIKey: MWPOJMWTZBQQQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.407636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4258919
• LogD (pH = 7.4): 1.4268012
• Log P: 1.4268166
• 摩尔折射率: 99.0544 cm^3
• 极化性: 39.423927 Å^3
• 极化表面积: 120.34 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: -0.57
• LOG S: -2.8
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 6