methyl 2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)benzoate

• ChemBase编号: 193298
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(c(NC(=O)NCc2ccc(cc2)OC)cccc1)C(=O)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C17H18N2O4/c1-22-13-9-7-12(8-10-13)11-18-17(21)19-15-6-4-3-5-14(15)16(20)23-2/h3-10H,11H2,1-2H3,(H2,18,19,21)
• InChIKey: YHSBXUZIWLODAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)benzoate

登记号

• PubChem SID: 164249208
• PubChem CID: 906502

理论计算性质

• Acid pKa: 11.909523
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3213654
• LogD (pH = 7.4): 3.3213527
• Log P: 3.3213656
• 摩尔折射率: 87.5955 cm^3
• 极化性: 32.88524 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds