methyl 3-cyclobutaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate

• ChemBase编号: 597434
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)C3CCC3)c2)c(OC)cccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2ccccc2OC)cc(c1)NC(=O)C1CCC1
• InChI: InChI=1S/C22H24N2O5/c1-28-19-9-4-3-8-18(19)21(26)23-13-14-10-16(22(27)29-2)12-17(11-14)24-20(25)15-6-5-7-15/h3-4,8-12,15H,5-7,13H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: SNFQAKZPONXJFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclobutaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate
• IUPAC传统名: methyl 3-cyclobutaneamido-5-{[(2-methoxyphenyl)formamido]methyl}benzoate
• 别名: methyl 3-[(cyclobutylcarbonyl)amino]-5-{[(2-methoxybenzoyl)amino]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.436983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0799162
• LogD (pH = 7.4): 3.0799158
• Log P: 3.0799162
• 摩尔折射率: 109.9974 cm^3
• 极化性: 41.231617 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: 3.33
• LOG S: -5.9
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6