2-{[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 485539
• 分子式: C26H37N3O4
• 平均质量: 455.58968
• 单一同位素质量: 455.27840668
• SMILES: N1(C(=O)C2CC=CCC2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)C1CCC=CC1)CC
• InChI: InChI=1S/C26H37N3O4/c1-3-27(4-2)25(31)20-33-23-17-28(16-15-21-11-7-5-8-12-21)24(30)19-29(18-23)26(32)22-13-9-6-10-14-22/h5-9,11-12,22-23H,3-4,10,13-20H2,1-2H3
• InChIKey: LTRFKBLMJJGEQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-(cyclohex-3-ene-1-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-(3-cyclohexen-1-ylcarbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 19.289661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9734462
• LogD (pH = 7.4): 1.9734468
• Log P: 1.9734468
• 摩尔折射率: 129.588 cm^3
• 极化性: 49.783302 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -2.02
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7