4-cyclobutaneamido-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide

• ChemBase编号: 445861
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: C(=O)(Nc1ccc(C(=O)NCCNc2cnccc2)cc1)C1CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C19H22N4O2/c24-18(22-12-11-21-17-5-2-10-20-13-17)15-6-8-16(9-7-15)23-19(25)14-3-1-4-14/h2,5-10,13-14,21H,1,3-4,11-12H2,(H,22,24)(H,23,25)
• InChIKey: HHKJPBXYTSXXTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-{2-[(pyridin-3-yl)amino]ethyl}benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[2-(pyridin-3-ylamino)ethyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-[2-(pyridin-3-ylamino)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.449016
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2900027
• LogD (pH = 7.4): 1.561082
• Log P: 1.566464
• 摩尔折射率: 99.0222 cm^3
• 极化性: 36.357456 Å^3
• 极化表面积: 83.12 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: 2.25
• LOG S: -3.59
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 7