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

• ChemBase编号: 326617
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(C(=O)N(C2CCOC2)C)noc(c1)COc1c2c(cncc2)ccc1
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1cccc2c1ccnc2)C1COCC1
• InChI: InChI=1S/C19H19N3O4/c1-22(14-6-8-24-11-14)19(23)17-9-15(26-21-17)12-25-18-4-2-3-13-10-20-7-5-16(13)18/h2-5,7,9-10,14H,6,8,11-12H2,1H3
• InChIKey: BOZYIOYOXWSLCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1395252
• LogD (pH = 7.4): 1.1809071
• Log P: 1.1814677
• 摩尔折射率: 94.8565 cm^3
• 极化性: 37.052963 Å^3
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.46
• 极化表面积: 77.69 Å^2
• 可自由旋转的化学键: 5