2-chloro-4-(3-cyano-4,5,6-trimethylpyridin-2-yl)benzamide

• ChemBase编号: 570605
• 分子式: C16H14ClN3O
• 平均质量: 299.75486
• 单一同位素质量: 299.08253976
• SMILES: n1c(c(c(c(c1C)C)C)C#N)c1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: N#Cc1c(nc(c(c1C)C)C)c1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C16H14ClN3O/c1-8-9(2)13(7-18)15(20-10(8)3)11-4-5-12(16(19)21)14(17)6-11/h4-6H,1-3H3,(H2,19,21)
• InChIKey: UZLFMUSKEXCLKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-(3-cyano-4,5,6-trimethylpyridin-2-yl)benzamide
• IUPAC传统名: 2-chloro-4-(3-cyano-4,5,6-trimethylpyridin-2-yl)benzamide
• 别名: 2-chloro-4-(3-cyano-4,5,6-trimethylpyridin-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 12.817002
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.256462
• LogD (pH = 7.4): 3.2576299
• Log P: 3.2576432
• 摩尔折射率: 82.944 cm^3
• 极化性: 32.218315 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.51
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 2