N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide

• ChemBase编号: 582665
• 分子式: C23H30N4O4S
• 平均质量: 458.5737
• 单一同位素质量: 458.19877646
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cncs1)CC
• InChI: InChI=1S/C23H30N4O4S/c1-3-25(4-2)22(29)16-31-19-13-26(11-10-18-8-6-5-7-9-18)21(28)15-27(14-19)23(30)20-12-24-17-32-20/h5-9,12,17,19H,3-4,10-11,13-16H2,1-2H3
• InChIKey: FITRLHLAHBBGOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide
• IUPAC传统名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1,3-thiazole-5-carbonyl)-1,4-diazepan-6-yl]oxy}acetamide
• 别名: N,N-diethyl-2-{[2-oxo-1-(2-phenylethyl)-4-(1,3-thiazol-5-ylcarbonyl)-1,4-diazepan-6-yl]oxy}acetamide

理论计算性质

JChem

• Acid pKa: 18.413822
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.86726856
• LogD (pH = 7.4): 0.8672729
• Log P: 0.867273
• 摩尔折射率: 122.9322 cm^3
• 极化性: 46.93047 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: 2.93
• LOG S: -1.99
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7