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

• ChemBase编号: 716650
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)CCN(C(=O)CN2C(=O)OCC2)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C19H25N3O4/c1-2-16-13-20(18(24)14-21-10-11-26-19(21)25)9-8-17(23)22(16)12-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
• InChIKey: WDDTYFHZJXNKFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.368017
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.83067393
• LogD (pH = 7.4): 0.830674
• Log P: 0.830674
• 摩尔折射率: 95.6001 cm^3
• 极化性: 37.166363 Å^3
• 极化表面积: 70.16 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: 4
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.06
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5