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

• ChemBase编号: 360979
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1(c(CNC(=O)C(c2ccccc2)C)cccn1)Oc1cnc(cc1)C
• Canonical SMILES: O=C(C(c1ccccc1)C)NCc1cccnc1Oc1ccc(nc1)C
• InChI: InChI=1S/C21H21N3O2/c1-15-10-11-19(14-23-15)26-21-18(9-6-12-22-21)13-24-20(25)16(2)17-7-4-3-5-8-17/h3-12,14,16H,13H2,1-2H3,(H,24,25)
• InChIKey: DOFSBLHBWRBACF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.68
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.28

JChem

• 摩尔折射率: 100.1036 cm^3
• 极化性: 38.793236 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.851754
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.948972
• LogD (pH = 7.4): 3.083907
• Log P: 3.085957