2-{[4-(2,5-dimethylfuran-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 528206
• 分子式: C26H35N3O6
• 平均质量: 485.5726
• 单一同位素质量: 485.25258586
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)Cc2ccc(cc2)OC)c(oc(c1)C)C
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)Cc1ccc(cc1)OC)C(=O)c1cc(oc1C)C)CC
• InChI: InChI=1S/C26H35N3O6/c1-6-27(7-2)25(31)17-34-22-14-28(13-20-8-10-21(33-5)11-9-20)24(30)16-29(15-22)26(32)23-12-18(3)35-19(23)4/h8-12,22H,6-7,13-17H2,1-5H3
• InChIKey: LLCJHKJQPFZQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2,5-dimethylfuran-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• IUPAC传统名: 2-{[4-(2,5-dimethylfuran-3-carbonyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide
• 别名: 2-{[4-(2,5-dimethyl-3-furoyl)-1-(4-methoxybenzyl)-2-oxo-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 18.372461
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1690764
• LogD (pH = 7.4): 1.1690764
• Log P: 1.1690764
• 摩尔折射率: 132.4607 cm^3
• 极化性: 50.207344 Å^3
• 极化表面积: 92.53 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: 6
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.66
• 极化表面积: 92.53 Å^2
• 可自由旋转的化学键: 6