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

• ChemBase编号: 481547
• 分子式: C27H32N4O4S2
• 平均质量: 540.69738
• 单一同位素质量: 540.18649752
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1csc(n1)c1cccs1)CC
• InChI: InChI=1S/C27H32N4O4S2/c1-3-29(4-2)25(33)18-35-21-15-30(13-12-20-9-6-5-7-10-20)24(32)17-31(16-21)27(34)22-19-37-26(28-22)23-11-8-14-36-23/h5-11,14,19,21H,3-4,12-13,15-18H2,1-2H3
• InChIKey: QKVTUYWFZSPKCO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.412868
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9226022
• LogD (pH = 7.4): 2.9226022
• Log P: 2.9226022
• 摩尔折射率: 154.7676 cm^3
• 极化性: 55.86118 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.92
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8