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

• ChemBase编号: 411933
• 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)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1ccnc2)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H17N5O3/c25-19(22-7-4-14-9-21-12-23-14)16-10-27-18(24-16)11-26-17-3-1-2-13-8-20-6-5-15(13)17/h1-3,5-6,8-10,12H,4,7,11H2,(H,21,23)(H,22,25)
• InChIKey: QWIVETXSVSMLQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.16017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11918169
• LogD (pH = 7.4): 0.6589756
• Log P: 0.71156424
• 摩尔折射率: 96.8112 cm^3
• 极化性: 37.96663 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.57
• LOG S: -2.67
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7