4-cyclobutaneamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

• ChemBase编号: 782944
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: C(=O)(Nc1ccc(C(=O)NCCc2nc[nH]c2)cc1)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)NC(=O)C1CCC1)NCCc1nc[nH]c1
• InChI: InChI=1S/C17H20N4O2/c22-16(19-9-8-15-10-18-11-20-15)13-4-6-14(7-5-13)21-17(23)12-2-1-3-12/h4-7,10-12H,1-3,8-9H2,(H,18,20)(H,19,22)(H,21,23)
• InChIKey: BJSWLDVQLDLQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[2-(1H-imidazol-4-yl)ethyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[2-(1H-imidazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.940874
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6450265
• LogD (pH = 7.4): 1.3820983
• Log P: 1.4341252
• 摩尔折射率: 88.6409 cm^3
• 极化性: 32.937458 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 0.78
• LOG S: -2.15
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 6