N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 749478
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(C(=O)NCc2c(N3CCCCCCC3)nccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cccnc1N1CCCCCCC1)C
• InChI: InChI=1S/C20H28N4O2/c1-3-17-18(15(2)26-23-17)20(25)22-14-16-10-9-11-21-19(16)24-12-7-5-4-6-8-13-24/h9-11H,3-8,12-14H2,1-2H3,(H,22,25)
• InChIKey: ANJLQPSFQFXOEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-{[2-(azocan-1-yl)pyridin-3-yl]methyl}-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-{[2-(1-azocanyl)-3-pyridinyl]methyl}-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.245634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6944382
• LogD (pH = 7.4): 3.3679714
• Log P: 3.3923805
• 摩尔折射率: 104.385 cm^3
• 极化性: 38.361256 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -5.66
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4