3-acetamido-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide

• ChemBase编号: 600293
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(CNC(=O)c2cc(NC(=O)C)ccc2)cccn1)Oc1c(C)cccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)C(=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C22H21N3O3/c1-15-7-3-4-11-20(15)28-22-18(9-6-12-23-22)14-24-21(27)17-8-5-10-19(13-17)25-16(2)26/h3-13H,14H2,1-2H3,(H,24,27)(H,25,26)
• InChIKey: DFEQBNRBIBFCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• IUPAC传统名: 3-acetamido-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}benzamide
• 别名: 3-(acetylamino)-N-{[2-(2-methylphenoxy)-3-pyridinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.877329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.400174
• LogD (pH = 7.4): 3.4002383
• Log P: 3.4002392
• 摩尔折射率: 108.9473 cm^3
• 极化性: 40.66775 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 3.24
• LOG S: -5.53
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6