3,5-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

• ChemBase编号: 510913
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(CNC(=O)c2cc(cc(c2)C)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: Cc1ccc(cn1)Oc1ncccc1CNC(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H21N3O2/c1-14-9-15(2)11-18(10-14)20(25)24-12-17-5-4-8-22-21(17)26-19-7-6-16(3)23-13-19/h4-11,13H,12H2,1-3H3,(H,24,25)
• InChIKey: PZQUDZRARHFHAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 3,5-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• 别名: 3,5-dimethyl-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.984692
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.452663
• LogD (pH = 7.4): 3.587598
• Log P: 3.589648
• 摩尔折射率: 101.5601 cm^3
• 极化性: 38.419785 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: 3.44
• LOG S: -4.67
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5