2-acetamido-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 484463
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N(C(=O)CNC(=O)C)(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)CNC(=O)C)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c1-14(22)20-11-18(23)21(12-15-6-5-9-19-10-15)13-16-7-3-4-8-17(16)24-2/h3-10H,11-13H2,1-2H3,(H,20,22)
• InChIKey: BKUFYKRUYGDDSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-acetamido-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-acetamido-N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-(acetylamino)-N-(2-methoxybenzyl)-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.797871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31312153
• LogD (pH = 7.4): 0.38437212
• Log P: 0.3853831
• 摩尔折射率: 90.5943 cm^3
• 极化性: 35.006092 Å^3
• 极化表面积: 71.53 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: 1
• Log P: 0.55
• LOG S: -0.76
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 7