methyl 3-cyclobutaneamido-5-{[(3-methoxyphenyl)formamido]methyl}benzoate

• ChemBase编号: 613166
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(OC)ccc1)C1CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1cc(NC(=O)C2CCC2)cc(c1)C(=O)OC
• InChI: InChI=1S/C22H24N2O5/c1-28-19-8-4-7-16(12-19)20(25)23-13-14-9-17(22(27)29-2)11-18(10-14)24-21(26)15-5-3-6-15/h4,7-12,15H,3,5-6,13H2,1-2H3,(H,23,25)(H,24,26)
• InChIKey: AUCRUQPXJOASNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(3-methoxyphenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-{[(3-methoxyphenyl)formamido]methyl}benzoate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-{[(3-methoxybenzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.506908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0799162
• LogD (pH = 7.4): 3.079916
• Log P: 3.0799162
• 摩尔折射率: 109.9974 cm^3
• 极化性: 41.22958 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.4
• LOG S: -5.84
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6