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

• ChemBase编号: 418244
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC1c2c(CC1)cccc2
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC1CCc2c1cccc2
• InChI: InChI=1S/C23H19N3O3/c27-23(25-20-9-8-15-4-1-2-6-18(15)20)21-12-17(29-26-21)14-28-22-7-3-5-16-13-24-11-10-19(16)22/h1-7,10-13,20H,8-9,14H2,(H,25,27)
• InChIKey: CXQRMCVWQKPIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271446
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.28332
• LogD (pH = 7.4): 3.324697
• Log P: 3.3252625
• 摩尔折射率: 108.5431 cm^3
• 极化性: 42.255337 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: 3.77
• LOG S: -5.92
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5