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

• ChemBase编号: 404685
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC(=C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)CC(=C)C
• InChI: InChI=1S/C20H21N3O3/c1-4-23(11-14(2)3)20(24)17-12-26-19(22-17)13-25-18-7-5-6-15-10-21-9-8-16(15)18/h5-10,12H,2,4,11,13H2,1,3H3
• InChIKey: XJIHZNSLYNFQAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3005242
• LogD (pH = 7.4): 2.3416154
• Log P: 2.3421717
• 摩尔折射率: 98.1566 cm^3
• 极化性: 38.67273 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.0
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6