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

• ChemBase编号: 636126
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(c1c(c(NC(=O)COc2cnccc2)ccc1)C)NC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C(=O)NC(C)(C)C)COc1cccnc1
• InChI: InChI=1S/C19H23N3O3/c1-13-15(18(24)22-19(2,3)4)8-5-9-16(13)21-17(23)12-25-14-7-6-10-20-11-14/h5-11H,12H2,1-4H3,(H,21,23)(H,22,24)
• InChIKey: JKNYZHVTEYVUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-methyl-3-[2-(pyridin-3-yloxy)acetamido]benzamide
• IUPAC传统名: N-tert-butyl-2-methyl-3-[2-(pyridin-3-yloxy)acetamido]benzamide
• 别名: N-(tert-butyl)-2-methyl-3-{[(pyridin-3-yloxy)acetyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 12.508441
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0862265
• LogD (pH = 7.4): 2.150973
• Log P: 2.1518848
• 摩尔折射率: 97.5481 cm^3
• 极化性: 36.549927 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: 1.44
• LOG S: -2.92
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6