4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 707069
• 分子式: C22H31FN4O
• 平均质量: 386.5061432
• 单一同位素质量: 386.24818985
• SMILES: N1(C(=O)CCN(Cc2n(cnc2)C(C)C)CC1C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)Cc1cncn1C(C)C)C
• InChI: InChI=1S/C22H31FN4O/c1-16(2)21-14-25(13-20-11-24-15-27(20)17(3)4)10-9-22(28)26(21)12-18-5-7-19(23)8-6-18/h5-8,11,15-17,21H,9-10,12-14H2,1-4H3
• InChIKey: AHYIIUKRSUDGKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-{[1-(propan-2-yl)-1H-imidazol-5-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-[(3-isopropylimidazol-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(1-isopropyl-1H-imidazol-5-yl)methyl]-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): 1.1197183
• LogD (pH = 7.4): 2.6413317
• Log P: 3.0683587
• 摩尔折射率: 110.1711 cm^3
• 极化性: 42.24818 Å^3
• 极化表面积: 41.37 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: 2.73
• LOG S: -4.35
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6