methyl 2-[4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetate

• ChemBase编号: 791205
• 分子式: C22H27FN2O3
• 平均质量: 386.4597832
• 单一同位素质量: 386.20057095
• SMILES: N1(Cc2ccc(F)cc2)CCN(Cc2ccc(OCC(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)COc1ccc(cc1)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C22H27FN2O3/c1-27-22(26)17-28-21-9-5-19(6-10-21)16-25-12-2-11-24(13-14-25)15-18-3-7-20(23)8-4-18/h3-10H,2,11-17H2,1H3
• InChIKey: LMKOVCSEEKXVHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetate
• IUPAC传统名: methyl 2-[4-({4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl}methyl)phenoxy]acetate
• 别名: methyl (4-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]methyl}phenoxy)acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.035082858
• LogD (pH = 7.4): 1.6778044
• Log P: 3.155103
• 摩尔折射率: 107.6621 cm^3
• 极化性: 41.74924 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.05
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8