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

• ChemBase编号: 355263
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N(C2CCCCC2)C)nc(oc1)COc1c2ncccc2ccc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1nccc2)C1CCCCC1
• InChI: InChI=1S/C21H23N3O3/c1-24(16-9-3-2-4-10-16)21(25)17-13-27-19(23-17)14-26-18-11-5-7-15-8-6-12-22-20(15)18/h5-8,11-13,16H,2-4,9-10,14H2,1H3
• InChIKey: PMXDBUNBFFCOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.194949
• LogD (pH = 7.4): 3.1958618
• Log P: 3.1958735
• 摩尔折射率: 100.6055 cm^3
• 极化性: 40.03396 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.28
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5