N,N-diethyl-2-{[4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 480744
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccc2c(c1)cc[nH]2)CC
• InChI: InChI=1S/C28H34N4O4/c1-3-30(4-2)27(34)20-36-24-17-31(15-13-21-8-6-5-7-9-21)26(33)19-32(18-24)28(35)23-10-11-25-22(16-23)12-14-29-25/h5-12,14,16,24,29H,3-4,13,15,17-20H2,1-2H3
• InChIKey: BPVVZSRIESHQQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[4-(1H-indole-5-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[4-(1H-indol-5-ylcarbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 15.909771
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1748028
• LogD (pH = 7.4): 2.1748028
• Log P: 2.1748028
• 摩尔折射率: 139.0262 cm^3
• 极化性: 54.276623 Å^3
• 极化表面积: 85.95 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: 1
• Log P: 4.5
• LOG S: -4.32
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 7