N-{4-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)methyl]phenyl}acetamide

• ChemBase编号: 412786
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c1(Oc2c(C)cccc2)c(CNCc2ccc(NC(=O)C)cc2)cccn1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CNCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H23N3O2/c1-16-6-3-4-8-21(16)27-22-19(7-5-13-24-22)15-23-14-18-9-11-20(12-10-18)25-17(2)26/h3-13,23H,14-15H2,1-2H3,(H,25,26)
• InChIKey: BPBJXIWUKCHKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[({[2-(2-methylphenoxy)pyridin-3-yl]methyl}amino)methyl]phenyl}acetamide
• 别名: N-{4-[({[2-(2-methylphenoxy)-3-pyridinyl]methyl}amino)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355123
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2552605
• LogD (pH = 7.4): 2.9792252
• Log P: 3.8842719
• 摩尔折射率: 108.2202 cm^3
• 极化性: 41.215317 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.64
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7