2-{[4-(2,6-dimethylpyrimidine-4-carbonyl)-2-oxo-1-(2-phenylethyl)-1,4-diazepan-6-yl]oxy}-N,N-diethylacetamide

• ChemBase编号: 408346
• 分子式: C26H35N5O4
• 平均质量: 481.5872
• 单一同位素质量: 481.26890463
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(=O)N(CC(C1)OCC(=O)N(CC)CC)CCc1ccccc1
• Canonical SMILES: CCN(C(=O)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1cc(C)nc(n1)C)CC
• InChI: InChI=1S/C26H35N5O4/c1-5-29(6-2)25(33)18-35-22-15-30(13-12-21-10-8-7-9-11-21)24(32)17-31(16-22)26(34)23-14-19(3)27-20(4)28-23/h7-11,14,22H,5-6,12-13,15-18H2,1-4H3
• InChIKey: VPCMPRYPEFSERL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.412886
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2660189
• LogD (pH = 7.4): 1.2661172
• Log P: 1.2661185
• 摩尔折射率: 133.4479 cm^3
• 极化性: 50.851826 Å^3
• 极化表面积: 95.94 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: 6
• 质子供体: 0
• Log P: 3.14
• LOG S: -3.12
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 7