2-chloro-4-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide

• ChemBase编号: 610288
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(C(=O)N(C)C)c(cc(NC(=O)N(Cc2ncc(cc2)CC)C)cc1)Cl
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1ccc(c(c1)Cl)C(=O)N(C)C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-5-13-6-7-15(21-11-13)12-24(4)19(26)22-14-8-9-16(17(20)10-14)18(25)23(2)3/h6-11H,5,12H2,1-4H3,(H,22,26)
• InChIKey: GWVZTRQHHDCDAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide
• IUPAC传统名: 2-chloro-4-({[(5-ethylpyridin-2-yl)methyl](methyl)carbamoyl}amino)-N,N-dimethylbenzamide
• 别名: 2-chloro-4-({[[(5-ethylpyridin-2-yl)methyl](methyl)amino]carbonyl}amino)-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.611481
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.724336
• LogD (pH = 7.4): 2.7724085
• Log P: 2.7730625
• 摩尔折射率: 104.6434 cm^3
• 极化性: 38.903698 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.69
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5