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

• ChemBase编号: 755275
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC(OC)CC
• Canonical SMILES: CCC(CNC(=O)c1noc(c1)COc1cccc2c1ccnc2)OC
• InChI: InChI=1S/C19H21N3O4/c1-3-14(24-2)11-21-19(23)17-9-15(26-22-17)12-25-18-6-4-5-13-10-20-8-7-16(13)18/h4-10,14H,3,11-12H2,1-2H3,(H,21,23)
• InChIKey: SSJMZZBDJIXINI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.149673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9067446
• LogD (pH = 7.4): 1.9481198
• Log P: 1.9486871
• 摩尔折射率: 96.336 cm^3
• 极化性: 37.776478 Å^3
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.58
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 8