N-{5-[1-(methoxymethyl)cyclobutaneamido]-2-methylphenyl}-4-methylbenzamide

• ChemBase编号: 577614
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(C1(COC)CCC1)Nc1cc(NC(=O)c2ccc(cc2)C)c(cc1)C
• Canonical SMILES: COCC1(CCC1)C(=O)Nc1ccc(c(c1)NC(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H26N2O3/c1-15-5-8-17(9-6-15)20(25)24-19-13-18(10-7-16(19)2)23-21(26)22(14-27-3)11-4-12-22/h5-10,13H,4,11-12,14H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: PBVRRINHZLDTNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[1-(methoxymethyl)cyclobutaneamido]-2-methylphenyl}-4-methylbenzamide
• IUPAC传统名: N-{5-[1-(methoxymethyl)cyclobutaneamido]-2-methylphenyl}-4-methylbenzamide
• 别名: N-[5-({[1-(methoxymethyl)cyclobutyl]carbonyl}amino)-2-methylphenyl]-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.684089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4724183
• LogD (pH = 7.4): 4.4724183
• Log P: 4.4724183
• 摩尔折射率: 109.564 cm^3
• 极化性: 40.513725 Å^3
• 极化表面积: 67.43 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: 2
• Log P: 2.9
• LOG S: -4.35
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 6