N-tert-butyl-2-methyl-3-[2-(pyridin-2-yl)acetamido]benzamide

• ChemBase编号: 420436
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(c1c(c(NC(=O)Cc2ncccc2)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-13-15(18(24)22-19(2,3)4)9-7-10-16(13)21-17(23)12-14-8-5-6-11-20-14/h5-11H,12H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: XDGUSHSEOLTQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-[2-(pyridin-2-yl)acetamido]benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-[2-(pyridin-2-yl)acetamido]benzamide
• 别名: N-(tert-butyl)-2-methyl-3-[(pyridin-2-ylacetyl)amino]benzamide

理论计算性质

JChem

• 摩尔折射率: 95.9359 cm^3
• 极化性: 35.862743 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.702993
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8279426
• LogD (pH = 7.4): 2.8548167
• Log P: 2.8551712

Provided by Chembridge

• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.09