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

• ChemBase编号: 547153
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N1(C(=O)c2sccc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cccs1)CC
• InChI: InChI=1S/C24H31N3O4S/c1-3-25(4-2)23(29)18-31-20-15-26(13-12-19-9-6-5-7-10-19)22(28)17-27(16-20)24(30)21-11-8-14-32-21/h5-11,14,20H,3-4,12-13,15-18H2,1-2H3
• InChIKey: JTMWJHSQRZPARR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.413855
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9889221
• LogD (pH = 7.4): 1.9889221
• Log P: 1.9889221
• 摩尔折射率: 124.8296 cm^3
• 极化性: 47.777615 Å^3
• 极化表面积: 70.16 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: 3.98
• LOG S: -2.83
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7