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

• ChemBase编号: 602745
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC)CCC
• Canonical SMILES: CCCN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)CC
• InChI: InChI=1S/C19H21N3O3/c1-3-10-22(4-2)19(23)16-12-25-18(21-16)13-24-17-7-5-6-14-11-20-9-8-15(14)17/h5-9,11-12H,3-4,10,13H2,1-2H3
• InChIKey: JWMDEQJFXMWZOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[(isoquinolin-5-yloxy)methyl]-N-propyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-ethyl-2-[(isoquinolin-5-yloxy)methyl]-N-propyl-1,3-oxazole-4-carboxamide
• 别名: N-ethyl-2-[(isoquinolin-5-yloxy)methyl]-N-propyl-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): 2.2052433
• LogD (pH = 7.4): 2.2463346
• Log P: 2.2468908
• 摩尔折射率: 93.9845 cm^3
• 极化性: 37.072132 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: 0.97
• LOG S: -2.5
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 7