N-cyclooctyl-3-{[2-(1H-imidazol-4-yl)ethyl]amino}propanamide

• ChemBase编号: 612407
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(c[nH]c1)CCNCCC(=O)NC1CCCCCCC1
• Canonical SMILES: O=C(NC1CCCCCCC1)CCNCCc1c[nH]cn1
• InChI: InChI=1S/C16H28N4O/c21-16(20-14-6-4-2-1-3-5-7-14)9-11-17-10-8-15-12-18-13-19-15/h12-14,17H,1-11H2,(H,18,19)(H,20,21)
• InChIKey: OANRXLGQFISJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-3-{[2-(1H-imidazol-4-yl)ethyl]amino}propanamide
• IUPAC传统名: N-cyclooctyl-3-{[2-(1H-imidazol-4-yl)ethyl]amino}propanamide
• 别名: N-cyclooctyl-3-{[2-(1H-imidazol-4-yl)ethyl]amino}propanamide

理论计算性质

JChem

• Acid pKa: 14.439373
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.1407416
• LogD (pH = 7.4): -0.3025708
• Log P: 1.5517466
• 摩尔折射率: 84.1571 cm^3
• 极化性: 33.01096 Å^3
• 极化表面积: 69.81 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: 3
• 质子供体: 3
• Log P: 1.82
• LOG S: -2.89
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7