N-cyclooctyl-2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]acetamide

• ChemBase编号: 816650
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(cc(o1)CN(CC(=O)NC1CCCCCCC1)C)c1ccncc1
• Canonical SMILES: CN(Cc1onc(c1)c1ccncc1)CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C20H28N4O2/c1-24(15-20(25)22-17-7-5-3-2-4-6-8-17)14-18-13-19(23-26-18)16-9-11-21-12-10-16/h9-13,17H,2-8,14-15H2,1H3,(H,22,25)
• InChIKey: FEVMVLFAMPFXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]acetamide
• IUPAC传统名: N-cyclooctyl-2-[methyl({[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl})amino]acetamide
• 别名: N-cyclooctyl-2-{methyl[(3-pyridin-4-ylisoxazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 15.103896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5628837
• LogD (pH = 7.4): 2.5473938
• Log P: 2.597717
• 摩尔折射率: 101.5472 cm^3
• 极化性: 40.471336 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.43
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6