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

• ChemBase编号: 578852
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCC1COCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCC1COCC1
• InChI: InChI=1S/C19H19N3O4/c23-19(21-9-13-5-7-24-11-13)17-8-15(26-22-17)12-25-18-3-1-2-14-10-20-6-4-16(14)18/h1-4,6,8,10,13H,5,7,9,11-12H2,(H,21,23)
• InChIKey: KETMZUBIJIYMPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.176144
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0333976
• LogD (pH = 7.4): 1.0747732
• Log P: 1.0753402
• 摩尔折射率: 94.9434 cm^3
• 极化性: 37.053017 Å^3
• 极化表面积: 86.48 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: 1
• Log P: 0.03
• LOG S: -3.11
• 极化表面积: 86.48 Å^2
• 可自由旋转的化学键: 6