1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 319128
• 分子式: C20H23F3N2O
• 平均质量: 364.4046296
• 单一同位素质量: 364.17624803
• SMILES: c1(c(c(CN2CCN(Cc3ccc(F)cc3)CCC2)ccc1OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H23F3N2O/c1-26-18-8-5-16(19(22)20(18)23)14-25-10-2-9-24(11-12-25)13-15-3-6-17(21)7-4-15/h3-8H,2,9-14H2,1H3
• InChIKey: DSHHGFFFCNSNMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-[(2,3-difluoro-4-methoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-(2,3-difluoro-4-methoxybenzyl)-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1618148
• LogD (pH = 7.4): 2.9422917
• Log P: 3.8166296
• 摩尔折射率: 97.2412 cm^3
• 极化性: 36.653255 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: 3.13
• LOG S: -3.52
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5