N-(2,3-dihydro-1H-inden-2-yl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 843284
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H19N3O3/c27-23(25-18-11-16-5-1-2-6-17(16)12-18)20-13-19(29-26-20)14-28-21-9-3-7-15-8-4-10-24-22(15)21/h1-10,13,18H,11-12,14H2,(H,25,27)
• InChIKey: XIFDSXVHCDYXNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.294062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5542736
• LogD (pH = 7.4): 3.555189
• Log P: 3.5552053
• 摩尔折射率: 108.3251 cm^3
• 极化性: 42.26486 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 3.58
• LOG S: -6.27
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5