methyl 3-methyl-4-({[2-methyl-1-(pyridin-3-yl)propyl]carbamoyl}amino)benzoate

• ChemBase编号: 671040
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(NC(c1cnccc1)C(C)C)Nc1c(cc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)NC(=O)NC(c1cccnc1)C(C)C
• InChI: InChI=1S/C19H23N3O3/c1-12(2)17(15-6-5-9-20-11-15)22-19(24)21-16-8-7-14(10-13(16)3)18(23)25-4/h5-12,17H,1-4H3,(H2,21,22,24)
• InChIKey: PGLACGQQHRHIQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methyl-4-({[2-methyl-1-(pyridin-3-yl)propyl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 3-methyl-4-({[2-methyl-1-(pyridin-3-yl)propyl]carbamoyl}amino)benzoate
• 别名: methyl 3-methyl-4-({[(2-methyl-1-pyridin-3-ylpropyl)amino]carbonyl}amino)benzoate

理论计算性质

JChem

• Acid pKa: 12.85503
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3603284
• LogD (pH = 7.4): 3.4279025
• Log P: 3.428856
• 摩尔折射率: 97.431 cm^3
• 极化性: 36.74645 Å^3
• 极化表面积: 80.32 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: 3.49
• LOG S: -3.37
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6