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

• ChemBase编号: 402370
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: COc1ccc(cc1OC)Cc1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H32N4O3/c1-31-23-9-8-19(14-24(23)32-2)15-25-27-26(33-28-25)18-29-10-5-11-30(13-12-29)22-16-20-6-3-4-7-21(20)17-22/h3-4,6-9,14,22H,5,10-13,15-18H2,1-2H3
• InChIKey: JGVXBFNXAJXMMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.46346706
• LogD (pH = 7.4): 2.06338
• Log P: 3.8110876
• 摩尔折射率: 130.0794 cm^3
• 极化性: 49.430916 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: 7
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.82
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5