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

• ChemBase编号: 496813
• 分子式: C18H25FN2O2
• 平均质量: 320.4017032
• 单一同位素质量: 320.19000627
• SMILES: N1(C(CN(C(=O)CC)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCC(=O)N1CCC(=O)N(C(C1)C(C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN2O2/c1-4-17(22)20-10-9-18(23)21(16(12-20)13(2)3)11-14-5-7-15(19)8-6-14/h5-8,13,16H,4,9-12H2,1-3H3
• InChIKey: QTMMSJQFYHUHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-propanoyl-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-propanoyl-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-propionyl-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): 2.4727254
• LogD (pH = 7.4): 2.4727256
• Log P: 2.4727256
• 摩尔折射率: 87.5602 cm^3
• 极化性: 33.782185 Å^3
• 极化表面积: 40.62 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: 2.68
• LOG S: -3.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4