N-cyclooctyl-2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}acetamide

• ChemBase编号: 666508
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(n(ncc1)C)C(NCC(=O)NC1CCCCCCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NCC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C17H30N4O2/c1-21-16(10-11-19-21)15(13-23-2)18-12-17(22)20-14-8-6-4-3-5-7-9-14/h10-11,14-15,18H,3-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: ORMUVQWTLVCGDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}acetamide
• IUPAC传统名: N-cyclooctyl-2-{[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]amino}acetamide
• 别名: N-cyclooctyl-2-{[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 15.486991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.20158339
• LogD (pH = 7.4): 1.386829
• Log P: 1.475372
• 摩尔折射率: 101.8203 cm^3
• 极化性: 35.536263 Å^3
• 极化表面积: 68.18 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: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.0
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7