1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane

• ChemBase编号: 781460
• 分子式: C24H29FN4O3
• 平均质量: 440.5104632
• 单一同位素质量: 440.22236903
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(Cc2ccc(F)cc2)CCC1
• Canonical SMILES: COc1ccc(cc1OC)Cc1noc(n1)CN1CCCN(CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN4O3/c1-30-21-9-6-19(14-22(21)31-2)15-23-26-24(32-27-23)17-29-11-3-10-28(12-13-29)16-18-4-7-20(25)8-5-18/h4-9,14H,3,10-13,15-17H2,1-2H3
• InChIKey: IAVDHDJGIFTPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• IUPAC传统名: 1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
• 别名: 1-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(4-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1913464
• LogD (pH = 7.4): 2.9573326
• Log P: 3.591161
• 摩尔折射率: 122.561 cm^3
• 极化性: 46.30143 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 3.36
• LOG S: -2.21
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6