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

• ChemBase编号: 469393
• 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)COc1cc2c(nccc2)cc1
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C1CCCCC1
• InChI: InChI=1S/C21H23N3O3/c1-24(16-7-3-2-4-8-16)21(25)19-13-27-20(23-19)14-26-17-9-10-18-15(12-17)6-5-11-22-18/h5-6,9-13,16H,2-4,7-8,14H2,1H3
• InChIKey: CAXWUDOBHCAWRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-methyl-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-cyclohexyl-N-methyl-2-[(6-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): 3.1437817
• LogD (pH = 7.4): 3.195173
• Log P: 3.1958735
• 摩尔折射率: 100.6055 cm^3
• 极化性: 40.02745 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: -4.25
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5