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

• ChemBase编号: 702717
• 分子式: C18H24F4N2O
• 平均质量: 360.3895728
• 单一同位素质量: 360.18247628
• SMILES: N1(C(=O)CCN(CC1C(C)C)CCC(F)(F)F)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(F)(F)F)CCC(=O)N1Cc1ccc(cc1)F)C
• InChI: InChI=1S/C18H24F4N2O/c1-13(2)16-12-23(10-8-18(20,21)22)9-7-17(25)24(16)11-14-3-5-15(19)6-4-14/h3-6,13,16H,7-12H2,1-2H3
• InChIKey: RKWHSLDHLXZRFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(3,3,3-trifluoropropyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(3,3,3-trifluoropropyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(3,3,3-trifluoropropyl)-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): 1.2873615
• LogD (pH = 7.4): 3.0235868
• Log P: 3.5649626
• 摩尔折射率: 88.564 cm^3
• 极化性: 33.37423 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.17
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5