2-(azepan-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

• ChemBase编号: 598612
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(n(ncc1)C)C(NC(=O)CN1CCCCCC1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)CN1CCCCCC1
• InChI: InChI=1S/C15H26N4O2/c1-18-14(7-8-16-18)13(12-21-2)17-15(20)11-19-9-5-3-4-6-10-19/h7-8,13H,3-6,9-12H2,1-2H3,(H,17,20)
• InChIKey: MIBSODVAASXRIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.798164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8428595
• LogD (pH = 7.4): -0.10505193
• Log P: 0.4649469
• 摩尔折射率: 93.6418 cm^3
• 极化性: 31.85922 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6