N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 488129
• 分子式: C19H17N5O4
• 平均质量: 379.36938
• 单一同位素质量: 379.12805405
• SMILES: c1(nc(oc1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1nnc(o1)C)C
• Canonical SMILES: Cc1nnc(o1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C19H17N5O4/c1-12-22-23-17(28-12)9-24(2)19(25)16-10-27-18(21-16)11-26-14-5-6-15-13(8-14)4-3-7-20-15/h3-8,10H,9,11H2,1-2H3
• InChIKey: GVXWDTVMBOESOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-2-[(quinolin-6-yloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.24665515
• LogD (pH = 7.4): 0.29804656
• Log P: 0.29874694
• 摩尔折射率: 98.8972 cm^3
• 极化性: 38.063427 Å^3
• 极化表面积: 107.38 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: 8
• 质子供体: 0
• Log P: -0.63
• LOG S: -2.74
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 6