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

• ChemBase编号: 416910
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c1(c(CNC(=O)c2c(c(OC)ccc2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: COc1cccc(c1C)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C21H21N3O3/c1-14-9-10-17(13-23-14)27-21-16(6-5-11-22-21)12-24-20(25)18-7-4-8-19(26-3)15(18)2/h4-11,13H,12H2,1-3H3,(H,24,25)
• InChIKey: HNSDFQNHEJKZJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.81183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7815704
• LogD (pH = 7.4): 2.9165053
• Log P: 2.9185555
• 摩尔折射率: 102.9821 cm^3
• 极化性: 39.17544 Å^3
• 极化表面积: 73.34 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: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.08
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6