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

• ChemBase编号: 579617
• 分子式: C21H23FN2O3
• 平均质量: 370.4173232
• 单一同位素质量: 370.16927083
• SMILES: C(=O)(N1CCC(=O)N(CC1)CCOC)c1ccc(c2ccc(cc2)F)cc1
• Canonical SMILES: COCCN1CCN(CCC1=O)C(=O)c1ccc(cc1)c1ccc(cc1)F
• InChI: InChI=1S/C21H23FN2O3/c1-27-15-14-23-12-13-24(11-10-20(23)25)21(26)18-4-2-16(3-5-18)17-6-8-19(22)9-7-17/h2-9H,10-15H2,1H3
• InChIKey: PLHWAILDTUHTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)benzoyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)benzoyl]-4-(2-methoxyethyl)-1,4-diazepan-5-one
• 别名: 1-[(4'-fluoro-4-biphenylyl)carbonyl]-4-(2-methoxyethyl)-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): 2.1980705
• LogD (pH = 7.4): 2.1980708
• Log P: 2.1980708
• 摩尔折射率: 101.7565 cm^3
• 极化性: 39.657845 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -2.82
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4