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

• ChemBase编号: 545932
• 分子式: C21H19N3O3S
• 平均质量: 393.45886
• 单一同位素质量: 393.11471248
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1c(ccs1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)Cc1sccc1C
• InChI: InChI=1S/C21H19N3O3S/c1-14-7-9-28-19(14)11-24(2)21(25)18-12-27-20(23-18)13-26-16-5-6-17-15(10-16)4-3-8-22-17/h3-10,12H,11,13H2,1-2H3
• InChIKey: GIQOLYGBXSCNQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(3-methyl-2-thienyl)methyl]-2-[(quinolin-6-yloxy)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): 3.495287
• LogD (pH = 7.4): 3.5466783
• Log P: 3.5473788
• 摩尔折射率: 106.135 cm^3
• 极化性: 41.5552 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.43
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6