4-chloro-3-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase编号: 794312
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(Nc1cc(C(=O)NC(C)C)ccc1Cl)NC(c1cnc(cc1)C)C
• Canonical SMILES: CC(NC(=O)c1ccc(c(c1)NC(=O)NC(c1ccc(nc1)C)C)Cl)C
• InChI: InChI=1S/C19H23ClN4O2/c1-11(2)22-18(25)14-7-8-16(20)17(9-14)24-19(26)23-13(4)15-6-5-12(3)21-10-15/h5-11,13H,1-4H3,(H,22,25)(H2,23,24,26)
• InChIKey: ZBNJVOYCILLHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC传统名: 4-chloro-N-isopropyl-3-({[1-(6-methylpyridin-3-yl)ethyl]carbamoyl}amino)benzamide
• 别名: 4-chloro-N-isopropyl-3-[({[1-(6-methylpyridin-3-yl)ethyl]amino}carbonyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 11.995825
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.329157
• LogD (pH = 7.4): 2.6025176
• Log P: 2.6075766
• 摩尔折射率: 103.9077 cm^3
• 极化性: 38.901997 Å^3
• 极化表面积: 83.12 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: 3
• Log P: 2.75
• LOG S: -2.98
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 5