1-{6-[(4-fluorophenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 385909
• 分子式: C23H25FN2O4
• 平均质量: 412.4540032
• 单一同位素质量: 412.17983551
• SMILES: N1(C(=O)C(=O)c2ccccc2)CC(=O)N(CC(C1)OCc1ccc(F)cc1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)COC1CN(CC(=O)N(C1)C(C)C)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H25FN2O4/c1-16(2)26-13-20(30-15-17-8-10-19(24)11-9-17)12-25(14-21(26)27)23(29)22(28)18-6-4-3-5-7-18/h3-11,16,20H,12-15H2,1-2H3
• InChIKey: YTQSSYOBPSATPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[(4-fluorophenyl)methoxy]-3-oxo-4-(propan-2-yl)-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{6-[(4-fluorophenyl)methoxy]-4-isopropyl-3-oxo-1,4-diazepan-1-yl}-2-phenylethane-1,2-dione
• 别名: 6-[(4-fluorobenzyl)oxy]-1-isopropyl-4-[oxo(phenyl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.403284
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7311144
• LogD (pH = 7.4): 2.7311144
• Log P: 2.7311144
• 摩尔折射率: 110.3126 cm^3
• 极化性: 42.29447 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -3.04
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5