4-cyclobutaneamido-N-[(3,5-dimethoxyphenyl)methyl]benzamide

• ChemBase编号: 432500
• 分子式: C21H24N2O4
• 平均质量: 368.42626
• 单一同位素质量: 368.17360726
• SMILES: C(=O)(Nc1ccc(C(=O)NCc2cc(cc(c2)OC)OC)cc1)C1CCC1
• Canonical SMILES: COc1cc(CNC(=O)c2ccc(cc2)NC(=O)C2CCC2)cc(c1)OC
• InChI: InChI=1S/C21H24N2O4/c1-26-18-10-14(11-19(12-18)27-2)13-22-20(24)16-6-8-17(9-7-16)23-21(25)15-4-3-5-15/h6-12,15H,3-5,13H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: PDIOGOFMEOAQPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclobutaneamido-N-[(3,5-dimethoxyphenyl)methyl]benzamide
• IUPAC传统名: 4-cyclobutaneamido-N-[(3,5-dimethoxyphenyl)methyl]benzamide
• 别名: 4-[(cyclobutylcarbonyl)amino]-N-(3,5-dimethoxybenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.44591
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.918768
• LogD (pH = 7.4): 2.9187677
• Log P: 2.918768
• 摩尔折射率: 104.4353 cm^3
• 极化性: 39.30943 Å^3
• 极化表面积: 76.66 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: 3.06
• LOG S: -4.5
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 7