2-[(quinolin-8-yloxy)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 544440
• 分子式: C17H15N7O3
• 平均质量: 365.3461
• 单一同位素质量: 365.12363738
• SMILES: c1(nc(oc1)COc1c2ncccc2ccc1)C(=O)NC(c1nnn[nH]1)C
• Canonical SMILES: O=C(c1coc(n1)COc1cccc2c1nccc2)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C17H15N7O3/c1-10(16-21-23-24-22-16)19-17(25)12-8-27-14(20-12)9-26-13-6-2-4-11-5-3-7-18-15(11)13/h2-8,10H,9H2,1H3,(H,19,25)(H,21,22,23,24)
• InChIKey: XWZIVXFHHDLVQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(quinolin-8-yloxy)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(quinolin-8-yloxy)methyl]-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(quinolin-8-yloxy)methyl]-N-[1-(1H-tetrazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.0509152
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.44475403
• LogD (pH = 7.4): -0.8090296
• Log P: 0.55271465
• 摩尔折射率: 95.3887 cm^3
• 极化性: 36.27156 Å^3
• 极化表面积: 131.71 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: 8
• 质子供体: 2
• Log P: -0.87
• LOG S: -2.42
• 极化表面积: 131.71 Å^2
• 可自由旋转的化学键: 6