2-{[4-cyclopentyl-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 648524
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1)C1CCCC1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C1CCCC1)CC
• InChI: InChI=1S/C24H37N3O3/c1-3-25(4-2)24(29)19-30-22-16-26(15-14-20-10-6-5-7-11-20)23(28)18-27(17-22)21-12-8-9-13-21/h5-7,10-11,21-22H,3-4,8-9,12-19H2,1-2H3
• InChIKey: RKOSYANERWJNCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-cyclopentyl-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-cyclopentyl-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-cyclopentyl-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 19.811436
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37984872
• LogD (pH = 7.4): 2.0080006
• Log P: 2.3496737
• 摩尔折射率: 119.4112 cm^3
• 极化性: 46.653774 Å^3
• 极化表面积: 53.09 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: 4.75
• LOG S: -1.4
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7