2-({4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide

• ChemBase编号: 461004
• 分子式: C26H36N4O4S
• 平均质量: 500.65344
• 单一同位素质量: 500.24572665
• SMILES: c1(CC(=O)N2CC(=O)N(CC(C2)OCC(=O)N(CC)CC)CCc2ccccc2)sc(nc1C)C
• Canonical SMILES: CCN(C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)Cc1sc(nc1C)C)CC
• InChI: InChI=1S/C26H36N4O4S/c1-5-28(6-2)26(33)18-34-22-15-29(13-12-21-10-8-7-9-11-21)25(32)17-30(16-22)24(31)14-23-19(3)27-20(4)35-23/h7-11,22H,5-6,12-18H2,1-4H3
• InChIKey: QONRUAGVNOJZJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• IUPAC传统名: 2-({4-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl}oxy)-N,N-diethylacetamide
• 别名: 2-{[4-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 19.289623
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0999931
• LogD (pH = 7.4): 1.1018496
• Log P: 1.1018733
• 摩尔折射率: 136.0158 cm^3
• 极化性: 52.463978 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: 4.65
• LOG S: -3.16
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8