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

• ChemBase编号: 315466
• 分子式: C20H19N5O3
• 平均质量: 377.39656
• 单一同位素质量: 377.14878949
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)c1noc(c1)COc1cccc2c1ccnc2
• InChI: InChI=1S/C20H19N5O3/c1-2-25-9-8-22-19(25)12-23-20(26)17-10-15(28-24-17)13-27-18-5-3-4-14-11-21-7-6-16(14)18/h3-11H,2,12-13H2,1H3,(H,23,26)
• InChIKey: PDBPMTBCJQXKSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.099527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7368683
• LogD (pH = 7.4): 1.2987785
• Log P: 1.3162187
• 摩尔折射率: 102.8894 cm^3
• 极化性: 39.728485 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: -4.8
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6