N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 850897
• 分子式: C23H18N4O4
• 平均质量: 414.41342
• 单一同位素质量: 414.13280508
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)N(Cc1nc2c(o1)cccc2)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1nccc2)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C23H18N4O4/c1-27(13-21-25-17-8-2-3-9-19(17)30-21)23(28)18-12-16(31-26-18)14-29-20-10-4-6-15-7-5-11-24-22(15)20/h2-12H,13-14H2,1H3
• InChIKey: DGHHQFCFBDRDOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1,3-benzoxazol-2-ylmethyl)-N-methyl-5-[(8-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): 2.8094187
• LogD (pH = 7.4): 2.810339
• Log P: 2.8103507
• 摩尔折射率: 111.4791 cm^3
• 极化性: 44.6491 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: 2.52
• LOG S: -4.2
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6