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

• ChemBase编号: 672826
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(nc(oc1)COc1c2c(cncc2)ccc1)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)c1coc(n1)COc1cccc2c1ccnc2)CC1(C)COC1
• InChI: InChI=1S/C20H21N3O4/c1-20(12-25-13-20)11-23(2)19(24)16-9-27-18(22-16)10-26-17-5-3-4-14-8-21-7-6-15(14)17/h3-9H,10-13H2,1-2H3
• InChIKey: APGNHFRAAGFQLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1915704
• LogD (pH = 7.4): 1.2326616
• Log P: 1.2332178
• 摩尔折射率: 98.1449 cm^3
• 极化性: 38.88673 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.52
• LOG S: -2.75
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6