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

• ChemBase编号: 577742
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C
• InChI: InChI=1S/C18H19N3O4/c1-21(8-9-23-2)18(22)16-10-14(25-20-16)12-24-17-5-3-4-13-11-19-7-6-15(13)17/h3-7,10-11H,8-9,12H2,1-2H3
• InChIKey: NFNYTYOQDPROID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1913233
• LogD (pH = 7.4): 1.2327052
• Log P: 1.2332658
• 摩尔折射率: 92.2899 cm^3
• 极化性: 35.938072 Å^3
• 极化表面积: 77.69 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: 0
• Log P: 1.17
• LOG S: -2.56
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 6