2-chloro-3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 466356
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c1(C(=O)NCc2c(Oc3cnc(cc3)C)nccc2)c(c(ccc1)C)Cl
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cccc(c1Cl)C
• InChI: InChI=1S/C20H18ClN3O2/c1-13-5-3-7-17(18(13)21)19(25)24-11-15-6-4-10-22-20(15)26-16-9-8-14(2)23-12-16/h3-10,12H,11H2,1-2H3,(H,24,25)
• InChIKey: HJXYVPSNNUDOPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 2-chloro-3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• 别名: 2-chloro-3-methyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.543538
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5432866
• LogD (pH = 7.4): 3.678221
• Log P: 3.6802714
• 摩尔折射率: 101.3237 cm^3
• 极化性: 38.542892 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.57
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5