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

• ChemBase编号: 415713
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NC(Cn1cncc1)C(C)(C)C
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C23H25N5O3/c1-23(2,3)21(13-28-10-9-25-15-28)26-22(29)19-11-17(31-27-19)14-30-20-6-4-5-16-12-24-8-7-18(16)20/h4-12,15,21H,13-14H2,1-3H3,(H,26,29)
• InChIKey: HQUNWFAPXKPUQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.277247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0721738
• LogD (pH = 7.4): 2.5779219
• Log P: 2.6455631
• 摩尔折射率: 116.1027 cm^3
• 极化性: 45.328873 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.99
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 8