2-chloro-5-({[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase编号: 460709
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(C(=O)NC)c(ccc(NC(=O)NC(c2cnccc2)CC(C)(C)C)c1)Cl
• Canonical SMILES: CNC(=O)c1cc(ccc1Cl)NC(=O)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C20H25ClN4O2/c1-20(2,3)11-17(13-6-5-9-23-12-13)25-19(27)24-14-7-8-16(21)15(10-14)18(26)22-4/h5-10,12,17H,11H2,1-4H3,(H,22,26)(H2,24,25,27)
• InChIKey: UUVUSSJWTDKVFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-({[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC传统名: 2-chloro-5-({[3,3-dimethyl-1-(pyridin-3-yl)butyl]carbamoyl}amino)-N-methylbenzamide
• 别名: 2-chloro-5-({[(3,3-dimethyl-1-pyridin-3-ylbutyl)amino]carbonyl}amino)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.896679
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1882267
• LogD (pH = 7.4): 3.256024
• Log P: 3.2569807
• 摩尔折射率: 108.2975 cm^3
• 极化性: 40.811455 Å^3
• 极化表面积: 83.12 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: 3
• 质子供体: 3
• Log P: 3.03
• LOG S: -3.32
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6