methyl 3-chloro-4-({[2-(2-oxoimidazolidin-1-yl)ethyl]carbamoyl}amino)benzoate

• ChemBase编号: 358512
• 分子式: C14H17ClN4O4
• 平均质量: 340.76218
• 单一同位素质量: 340.09383272
• SMILES: C1(=O)N(CCNC(=O)Nc2c(cc(C(=O)OC)cc2)Cl)CCN1
• Canonical SMILES: COC(=O)c1ccc(c(c1)Cl)NC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C14H17ClN4O4/c1-23-12(20)9-2-3-11(10(15)8-9)18-13(21)16-4-6-19-7-5-17-14(19)22/h2-3,8H,4-7H2,1H3,(H,17,22)(H2,16,18,21)
• InChIKey: HEOJVSIGIDLYGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.73843
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.67275256
• LogD (pH = 7.4): 0.672734
• Log P: 0.6727528
• 摩尔折射率: 85.2192 cm^3
• 极化性: 31.80291 Å^3
• 极化表面积: 99.77 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: 3
• Log P: 1.76
• LOG S: -3.19
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6