2-methoxy-N-{3-[2-(pyridin-3-yl)acetamido]phenyl}benzamide

• ChemBase编号: 838419
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(NC(=O)Cc2cnccc2)ccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1cccc(c1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C21H19N3O3/c1-27-19-10-3-2-9-18(19)21(26)24-17-8-4-7-16(13-17)23-20(25)12-15-6-5-11-22-14-15/h2-11,13-14H,12H2,1H3,(H,23,25)(H,24,26)
• InChIKey: GJFWSTKMDDOTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{3-[2-(pyridin-3-yl)acetamido]phenyl}benzamide
• IUPAC传统名: 2-methoxy-N-{3-[2-(pyridin-3-yl)acetamido]phenyl}benzamide
• 别名: 2-methoxy-N-{3-[(pyridin-3-ylacetyl)amino]phenyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.010375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6808074
• LogD (pH = 7.4): 2.7606893
• Log P: 2.761837
• 摩尔折射率: 105.4827 cm^3
• 极化性: 39.02649 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: 1.84
• LOG S: -2.11
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6