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

• ChemBase编号: 319975
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(c(CNC(=O)c2ccc(cc2)OC)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C20H19N3O3/c1-14-5-8-18(13-22-14)26-20-16(4-3-11-21-20)12-23-19(24)15-6-9-17(25-2)10-7-15/h3-11,13H,12H2,1-2H3,(H,23,24)
• InChIKey: FPEPRIBKSRLQNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• IUPAC传统名: 4-methoxy-N-({2-[(6-methylpyridin-3-yl)oxy]pyridin-3-yl}methyl)benzamide
• 别名: 4-methoxy-N-({2-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.904624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.268149
• LogD (pH = 7.4): 2.403084
• Log P: 2.405134
• 摩尔折射率: 97.9409 cm^3
• 极化性: 37.409393 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: 2.63
• LOG S: -4.93
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 5