1-[4-cyclohexyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 464890
• 分子式: C27H32FN3O4
• 平均质量: 481.5590832
• 单一同位素质量: 481.23768474
• SMILES: N1(C(=O)CN(C(=O)CCC(=O)c2ccc(cc2)F)CC(C1)OCc1cnccc1)C1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CC(OCc2cccnc2)CN(C(=O)C1)C1CCCCC1
• InChI: InChI=1S/C27H32FN3O4/c28-22-10-8-21(9-11-22)25(32)12-13-26(33)30-16-24(35-19-20-5-4-14-29-15-20)17-31(27(34)18-30)23-6-2-1-3-7-23/h4-5,8-11,14-15,23-24H,1-3,6-7,12-13,16-19H2
• InChIKey: QUKANSLASQOHJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-cyclohexyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-[4-cyclohexyl-3-oxo-6-(pyridin-3-ylmethoxy)-1,4-diazepan-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 1-cyclohexyl-4-[4-(4-fluorophenyl)-4-oxobutanoyl]-6-(3-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.9784975
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3444507
• LogD (pH = 7.4): 2.4037728
• Log P: 2.4045982
• 摩尔折射率: 129.1009 cm^3
• 极化性: 49.881016 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.71
• LOG S: -3.48
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 8