4-benzyl-3-ethyl-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 580984
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CCN(C(=O)Cn2c(=O)cccc2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C21H25N3O3/c1-2-18-15-23(21(27)16-22-12-7-6-10-19(22)25)13-11-20(26)24(18)14-17-8-4-3-5-9-17/h3-10,12,18H,2,11,13-16H2,1H3
• InChIKey: SQJXPVWLPAFSTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(2-oxopyridin-1-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(2-oxo-1(2H)-pyridinyl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 16.274815
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2063819
• LogD (pH = 7.4): 1.2063819
• Log P: 1.2063819
• 摩尔折射率: 104.6282 cm^3
• 极化性: 39.638268 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.51
• LOG S: -3.17
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5