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

• ChemBase编号: 675089
• 分子式: C20H18N4O4
• 平均质量: 378.38132
• 单一同位素质量: 378.13280508
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(Cc1onc(c1)C)C
• Canonical SMILES: Cc1noc(c1)CN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C20H18N4O4/c1-13-8-16(27-22-13)11-24(2)20(25)19-10-17(28-23-19)12-26-15-5-6-18-14(9-15)4-3-7-21-18/h3-10H,11-12H2,1-2H3
• InChIKey: WLLCOEPPBAQDEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7540992
• LogD (pH = 7.4): 1.8057768
• Log P: 1.8064814
• 摩尔折射率: 101.398 cm^3
• 极化性: 38.913296 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -3.67
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6