methyl 2-chloro-4-({methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}amino)benzoate

• ChemBase编号: 326556
• 分子式: C15H20ClN3O4
• 平均质量: 341.79
• 单一同位素质量: 341.11423382
• SMILES: C(=O)(N(C(CC(=O)NC)C)C)Nc1cc(c(C(=O)OC)cc1)Cl
• Canonical SMILES: CNC(=O)CC(N(C(=O)Nc1ccc(c(c1)Cl)C(=O)OC)C)C
• InChI: InChI=1S/C15H20ClN3O4/c1-9(7-13(20)17-2)19(3)15(22)18-10-5-6-11(12(16)8-10)14(21)23-4/h5-6,8-9H,7H2,1-4H3,(H,17,20)(H,18,22)
• InChIKey: DSNISHTVXNDBNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-chloro-4-({methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}amino)benzoate
• IUPAC传统名: methyl 2-chloro-4-({methyl[1-(methylcarbamoyl)propan-2-yl]carbamoyl}amino)benzoate
• 别名: methyl 2-chloro-4-[({methyl[1-methyl-3-(methylamino)-3-oxopropyl]amino}carbonyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.474742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4805889
• LogD (pH = 7.4): 1.4805855
• Log P: 1.4805889
• 摩尔折射率: 88.1429 cm^3
• 极化性: 33.17742 Å^3
• 极化表面积: 87.74 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: 0.84
• LOG S: -2.41
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 6