1-{4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 621892
• 分子式: C22H22ClFN2O3
• 平均质量: 416.8730832
• 单一同位素质量: 416.13029847
• SMILES: N1(C(=O)CCN(C(=O)CCC(=O)c2ccc(cc2)F)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N1CCC(=O)N(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H22ClFN2O3/c23-18-3-1-2-16(14-18)15-26-13-12-25(11-10-22(26)29)21(28)9-8-20(27)17-4-6-19(24)7-5-17/h1-7,14H,8-13,15H2
• InChIKey: IWIQPDMALQMQJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-{4-[(3-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl}-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-(3-chlorobenzyl)-1-[4-(4-fluorophenyl)-4-oxobutanoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.011784
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6512659
• LogD (pH = 7.4): 2.6512659
• Log P: 2.6512659
• 摩尔折射率: 109.0341 cm^3
• 极化性: 41.65153 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.05
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6