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

• ChemBase编号: 849822
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)NC(c1ncc[nH]1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NC(c1ncc[nH]1)C
• InChI: InChI=1S/C19H17N5O3/c1-12(18-21-7-8-22-18)23-19(25)15-10-27-17(24-15)11-26-16-4-2-3-13-9-20-6-5-14(13)16/h2-10,12H,11H2,1H3,(H,21,22)(H,23,25)
• InChIKey: XZRXJGSRCRLZPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.078542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3979313
• LogD (pH = 7.4): 1.0130501
• Log P: 1.0350103
• 摩尔折射率: 96.4549 cm^3
• 极化性: 37.96572 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -2.9
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6