N-[4-chloro-3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide

• ChemBase编号: 656667
• 分子式: C16H21ClN6O3
• 平均质量: 380.82934
• 单一同位素质量: 380.13636624
• SMILES: c1(ncnn1CC)C(NC(=O)Nc1cc(NC(=O)COC)ccc1Cl)C
• Canonical SMILES: COCC(=O)Nc1ccc(c(c1)NC(=O)NC(c1ncnn1CC)C)Cl
• InChI: InChI=1S/C16H21ClN6O3/c1-4-23-15(18-9-19-23)10(2)20-16(25)22-13-7-11(5-6-12(13)17)21-14(24)8-26-3/h5-7,9-10H,4,8H2,1-3H3,(H,21,24)(H2,20,22,25)
• InChIKey: SQODOSGNNWKKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• IUPAC传统名: N-[4-chloro-3-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)phenyl]-2-methoxyacetamide
• 别名: N-{4-chloro-3-[({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)amino]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 11.933425
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2332332
• LogD (pH = 7.4): 1.2332598
• Log P: 1.2332724
• 摩尔折射率: 111.8752 cm^3
• 极化性: 36.727253 Å^3
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.44
• LOG S: -3.21
• 极化表面积: 110.17 Å^2
• 可自由旋转的化学键: 7