N-(1,4-dioxan-2-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 584334
• 分子式: C19H19N3O5
• 平均质量: 369.37126
• 单一同位素质量: 369.13247072
• SMILES: c1(noc(c1)COc1c2ncccc2ccc1)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1noc(c1)COc1cccc2c1nccc2)NCC1COCCO1
• InChI: InChI=1S/C19H19N3O5/c23-19(21-10-15-11-24-7-8-25-15)16-9-14(27-22-16)12-26-17-5-1-3-13-4-2-6-20-18(13)17/h1-6,9,15H,7-8,10-12H2,(H,21,23)
• InChIKey: UIORAKWMFHIQGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-[(quinolin-8-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-[(quinolin-8-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.148605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2357748
• LogD (pH = 7.4): 1.236688
• Log P: 1.2367066
• 摩尔折射率: 95.7659 cm^3
• 极化性: 37.774437 Å^3
• 极化表面积: 95.71 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: 7
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.96
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 6