5-{[2-(diethylamino)ethyl](methyl)amino}-1-[(2-fluorophenyl)methyl]azepan-2-one

• ChemBase编号: 399086
• 分子式: C20H32FN3O
• 平均质量: 349.4859832
• 单一同位素质量: 349.25294088
• SMILES: N1(C(=O)CCC(CC1)N(CCN(CC)CC)C)Cc1c(F)cccc1
• Canonical SMILES: CCN(CCN(C1CCN(C(=O)CC1)Cc1ccccc1F)C)CC
• InChI: InChI=1S/C20H32FN3O/c1-4-23(5-2)15-14-22(3)18-10-11-20(25)24(13-12-18)16-17-8-6-7-9-19(17)21/h6-9,18H,4-5,10-16H2,1-3H3
• InChIKey: FBTPIXYMKDBVTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(diethylamino)ethyl](methyl)amino}-1-[(2-fluorophenyl)methyl]azepan-2-one
• IUPAC传统名: 5-{[2-(diethylamino)ethyl](methyl)amino}-1-[(2-fluorophenyl)methyl]azepan-2-one
• 别名: 5-[[2-(diethylamino)ethyl](methyl)amino]-1-(2-fluorobenzyl)-2-azepanone

理论计算性质

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -0.51

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7366539
• LogD (pH = 7.4): -0.22449014
• Log P: 2.3818736
• 摩尔折射率: 102.0546 cm^3
• 极化性: 39.288086 Å^3
• 极化表面积: 26.79 Å^2