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

• ChemBase编号: 375572
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(noc(c1)COc1c2c(cncc2)ccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1ccnc2)NCCCN1CCOCC1
• InChI: InChI=1S/C21H24N4O4/c26-21(23-6-2-8-25-9-11-27-12-10-25)19-13-17(29-24-19)15-28-20-4-1-3-16-14-22-7-5-18(16)20/h1,3-5,7,13-14H,2,6,8-12,15H2,(H,23,26)
• InChIKey: JTBMOJQHDPESIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.179947
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.49066022
• LogD (pH = 7.4): 0.80843186
• Log P: 0.916669
• 摩尔折射率: 108.3087 cm^3
• 极化性: 42.25833 Å^3
• 极化表面积: 89.72 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: 7
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.17
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 8