N-[3-(morpholin-4-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 535903
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCCCN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCCCN1CCOCC1
• InChI: InChI=1S/C21H24N4O4/c26-21(23-8-3-9-25-10-12-27-13-11-25)18-14-17(29-24-18)15-28-19-6-1-4-16-5-2-7-22-20(16)19/h1-2,4-7,14H,3,8-13,15H2,(H,23,26)
• InChIKey: AZBAWGWMZAYLQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(morpholin-4-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[3-(morpholin-4-yl)propyl]-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[3-(4-morpholinyl)propyl]-5-[(8-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.179944
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.06379908
• LogD (pH = 7.4): 1.194831
• Log P: 1.3025193
• 摩尔折射率: 107.9367 cm^3
• 极化性: 42.26543 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: 2.2
• LOG S: -3.34
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 8