N-[2-(morpholin-4-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 837749
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)NCCN1CCOCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)cccn2)NCCN1CCOCC1
• InChI: InChI=1S/C20H22N4O4/c25-20(22-6-7-24-8-10-26-11-9-24)19-13-17(28-23-19)14-27-16-3-4-18-15(12-16)2-1-5-21-18/h1-5,12-13H,6-11,14H2,(H,22,25)
• InChIKey: CNXLLQYNAXLGHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(morpholin-4-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(morpholin-4-yl)ethyl]-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-morpholinyl)ethyl]-5-[(6-quinolinyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7785781
• LogD (pH = 7.4): 1.233291
• Log P: 1.2425596
• 摩尔折射率: 103.0713 cm^3
• 极化性: 40.42043 Å^3
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7
• 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: -2.93
• 极化表面积: 89.72 Å^2
• 可自由旋转的化学键: 7