N,N-diethyl-2-{[4-(furan-3-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 353724
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: N1(C(=O)c2cocc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccoc1)CC
• InChI: InChI=1S/C24H31N3O5/c1-3-25(4-2)23(29)18-32-21-14-26(12-10-19-8-6-5-7-9-19)22(28)16-27(15-21)24(30)20-11-13-31-17-20/h5-9,11,13,17,21H,3-4,10,12,14-16,18H2,1-2H3
• InChIKey: QQPVBTXQDKZUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[4-(furan-3-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[4-(furan-3-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[4-(3-furoyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

Provided by Chembridge

• Log P: 3.38
• LOG S: -0.98
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 120.4531 cm^3
• 极化性: 45.983643 Å^3
• 极化表面积: 83.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.414837
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2162863
• LogD (pH = 7.4): 1.2162863
• Log P: 1.2162863