4-benzyl-3-ethyl-1-(2-ethylpyrimidine-5-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 583275
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CCN(C(=O)c2cnc(nc2)CC)CC1CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1cnc(nc1)CC
• InChI: InChI=1S/C21H26N4O2/c1-3-18-15-24(21(27)17-12-22-19(4-2)23-13-17)11-10-20(26)25(18)14-16-8-6-5-7-9-16/h5-9,12-13,18H,3-4,10-11,14-15H2,1-2H3
• InChIKey: CXADLLHHIVSIGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3027663
• LogD (pH = 7.4): 2.3027785
• Log P: 2.3027787
• 摩尔折射率: 104.8314 cm^3
• 极化性: 39.78755 Å^3
• 极化表面积: 66.4 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: 1.26
• LOG S: -2.95
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5