N-(2-{[(2-chloro-5-methylphenyl)carbamoyl]amino}ethyl)acetamide

• ChemBase编号: 498455
• 分子式: C12H16ClN3O2
• 平均质量: 269.72734
• 单一同位素质量: 269.09310445
• SMILES: C(=O)(Nc1c(ccc(c1)C)Cl)NCCNC(=O)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1Cl)NCCNC(=O)C
• InChI: InChI=1S/C12H16ClN3O2/c1-8-3-4-10(13)11(7-8)16-12(18)15-6-5-14-9(2)17/h3-4,7H,5-6H2,1-2H3,(H,14,17)(H2,15,16,18)
• InChIKey: MQTNLSDWNKWJHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(2-chloro-5-methylphenyl)carbamoyl]amino}ethyl)acetamide
• IUPAC传统名: N-(2-{[(2-chloro-5-methylphenyl)carbamoyl]amino}ethyl)acetamide
• 别名: N-[2-({[(2-chloro-5-methylphenyl)amino]carbonyl}amino)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.188248
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 1.2404155
• LogD (pH = 7.4): 1.2404089
• Log P: 1.2404156
• 摩尔折射率: 71.734 cm^3
• 极化性: 26.770615 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 1.12
• LOG S: -2.12
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4