1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 394364
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: C(=O)(C(=O)N1CCN(c2ccc(cc2)F)CCC1)c1n(ccc1)C
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H20FN3O2/c1-20-9-2-4-16(20)17(23)18(24)22-11-3-10-21(12-13-22)15-7-5-14(19)6-8-15/h2,4-9H,3,10-13H2,1H3
• InChIKey: KVWFWLNXGMCOHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2716775
• LogD (pH = 7.4): 2.2950535
• Log P: 2.2953598
• 摩尔折射率: 91.0347 cm^3
• 极化性: 33.64217 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.23
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 3