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

• ChemBase编号: 846397
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(c2ccccc2)CCC1
• Canonical SMILES: COc1ccc(cc1OC)Cc1noc(n1)CN1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N4O3/c1-28-20-10-9-18(15-21(20)29-2)16-22-24-23(30-25-22)17-26-11-6-12-27(14-13-26)19-7-4-3-5-8-19/h3-5,7-10,15H,6,11-14,16-17H2,1-2H3
• InChIKey: YMOIZDSULWVONA-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-phenyl-1,4-diazepane
• IUPAC传统名: 1-({3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-phenyl-1,4-diazepane
• 别名: 1-{[3-(3,4-dimethoxybenzyl)-1,2,4-oxadiazol-5-yl]methyl}-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.106999
• LogD (pH = 7.4): 3.5380242
• Log P: 3.7146137
• 摩尔折射率: 118.2305 cm^3
• 极化性: 44.40723 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -2.96
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5