N-(2,3-dihydro-1H-inden-2-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 848405
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H19N3O3/c27-23(25-18-11-16-5-1-2-6-17(16)12-18)19-13-29-21(26-19)14-28-20-9-3-7-15-8-4-10-24-22(15)20/h1-10,13,18H,11-12,14H2,(H,25,27)
• InChIKey: ZPHYZKULYWJKRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(quinolin-8-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(8-quinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.328488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.284792
• LogD (pH = 7.4): 3.2857006
• Log P: 3.2857168
• 摩尔折射率: 107.042 cm^3
• 极化性: 42.2605 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: 3.57
• LOG S: -5.84
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5