1-cyclopentyl-4-{[2-(difluoromethoxy)phenyl]methyl}-1,4-diazepane

• ChemBase编号: 572064
• 分子式: C18H26F2N2O
• 平均质量: 324.4086464
• 单一同位素质量: 324.2013199
• SMILES: N1(CCN(Cc2c(OC(F)F)cccc2)CCC1)C1CCCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCN(CC1)C1CCCC1)F
• InChI: InChI=1S/C18H26F2N2O/c19-18(20)23-17-9-4-1-6-15(17)14-21-10-5-11-22(13-12-21)16-7-2-3-8-16/h1,4,6,9,16,18H,2-3,5,7-8,10-14H2
• InChIKey: QNHDDPSQWKVTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-{[2-(difluoromethoxy)phenyl]methyl}-1,4-diazepane
• IUPAC传统名: 1-cyclopentyl-4-{[2-(difluoromethoxy)phenyl]methyl}-1,4-diazepane
• 别名: 1-cyclopentyl-4-[2-(difluoromethoxy)benzyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46083257
• LogD (pH = 7.4): 1.4118111
• Log P: 3.9455109
• 摩尔折射率: 88.4015 cm^3
• 极化性: 34.085533 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.34
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5