methyl 3-({cyclopropyl[(3-hydroxyphenyl)methyl]carbamoyl}amino)-4-methylbenzoate

• ChemBase编号: 335637
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)Nc1cc(C(=O)OC)ccc1C
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N(C1CC1)Cc1cccc(c1)O)C
• InChI: InChI=1S/C20H22N2O4/c1-13-6-7-15(19(24)26-2)11-18(13)21-20(25)22(16-8-9-16)12-14-4-3-5-17(23)10-14/h3-7,10-11,16,23H,8-9,12H2,1-2H3,(H,21,25)
• InChIKey: GYLFKIHGFQRUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-({cyclopropyl[(3-hydroxyphenyl)methyl]carbamoyl}amino)-4-methylbenzoate
• IUPAC传统名: methyl 3-({cyclopropyl[(3-hydroxyphenyl)methyl]carbamoyl}amino)-4-methylbenzoate
• 别名: methyl 3-({[cyclopropyl(3-hydroxybenzyl)amino]carbonyl}amino)-4-methylbenzoate

理论计算性质

JChem

• Acid pKa: 9.41442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.728081
• LogD (pH = 7.4): 3.7239773
• Log P: 3.7281334
• 摩尔折射率: 100.2623 cm^3
• 极化性: 37.527737 Å^3
• 极化表面积: 78.87 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.89
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6