1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 523854
• 分子式: C21H24FN3O2
• 平均质量: 369.4325632
• 单一同位素质量: 369.18525524
• SMILES: c1(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)CC2)c(N(C)C)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CCC1=O)C(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C21H24FN3O2/c1-23(2)19-6-4-3-5-18(19)21(27)24-12-11-20(26)25(14-13-24)15-16-7-9-17(22)10-8-16/h3-10H,11-15H2,1-2H3
• InChIKey: WNVUXKLWEZNAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-[2-(dimethylamino)benzoyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepan-5-one
• 别名: 1-[2-(dimethylamino)benzoyl]-4-(4-fluorobenzyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4300034
• LogD (pH = 7.4): 2.4303336
• Log P: 2.4303377
• 摩尔折射率: 104.618 cm^3
• 极化性: 38.77092 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.1
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3