N-(2,3-dihydro-1H-inden-2-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 837141
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H19N3O3/c27-23(25-18-10-15-4-1-2-5-16(15)11-18)20-13-29-22(26-20)14-28-21-7-3-6-17-12-24-9-8-19(17)21/h1-9,12-13,18H,10-11,14H2,(H,25,27)
• InChIKey: PCZBVHMKCWZOHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(isoquinolin-5-yloxy)methyl]-1,3-oxazole-4-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-2-yl)-2-[(5-isoquinolinyloxy)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.32849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.858219
• LogD (pH = 7.4): 2.8993056
• Log P: 2.8998663
• 摩尔折射率: 107.414 cm^3
• 极化性: 42.25326 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: 3.36
• LOG S: -5.68
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5