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

• ChemBase编号: 514908
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CCN(C(=O)Cc2onc(c2)C)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cc1onc(c1)C
• InChI: InChI=1S/C20H25N3O3/c1-3-17-14-22(20(25)12-18-11-15(2)21-26-18)10-9-19(24)23(17)13-16-7-5-4-6-8-16/h4-8,11,17H,3,9-10,12-14H2,1-2H3
• InChIKey: WJDGFOJGJAVPNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5147666
• LogD (pH = 7.4): 1.5147715
• Log P: 1.5147715
• 摩尔折射率: 98.8782 cm^3
• 极化性: 37.77841 Å^3
• 极化表面积: 66.65 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: 1.78
• LOG S: -3.31
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 5