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

• ChemBase编号: 441790
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccsc1)CC
• InChI: InChI=1S/C24H31N3O4S/c1-3-25(4-2)23(29)17-31-21-14-26(12-10-19-8-6-5-7-9-19)22(28)16-27(15-21)24(30)20-11-13-32-18-20/h5-9,11,13,18,21H,3-4,10,12,14-17H2,1-2H3
• InChIKey: DRMRAGCTJYDUMA-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-3-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(thiophene-3-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(3-thienylcarbonyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 18.414864
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8564826
• LogD (pH = 7.4): 1.8564827
• Log P: 1.8564827
• 摩尔折射率: 125.0455 cm^3
• 极化性: 47.772213 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: -1.86
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7