4-[(3-fluorophenyl)methyl]-1-[4-(furan-2-yl)benzoyl]-1,4-diazepan-5-one

• ChemBase编号: 351524
• 分子式: C23H21FN2O3
• 平均质量: 392.4228432
• 单一同位素质量: 392.15362076
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(c3occc3)cc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C23H21FN2O3/c24-20-4-1-3-17(15-20)16-26-13-12-25(11-10-22(26)27)23(28)19-8-6-18(7-9-19)21-5-2-14-29-21/h1-9,14-15H,10-13,16H2
• InChIKey: YQGGHYBRGOSHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-[4-(furan-2-yl)benzoyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-[4-(furan-2-yl)benzoyl]-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-[4-(2-furyl)benzoyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0297658
• LogD (pH = 7.4): 3.0297658
• Log P: 3.0297658
• 摩尔折射率: 107.7165 cm^3
• 极化性: 41.747517 Å^3
• 极化表面积: 53.76 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: 3
• 质子供体: 0
• Log P: 3.76
• LOG S: -4.09
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 4