2-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

• ChemBase编号: 583654
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(no2)c2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N5O2S/c1-28-17-9-7-16(8-10-17)21-24-20(29-25-21)15-26-11-4-12-27(14-13-26)22-23-18-5-2-3-6-19(18)30-22/h2-3,5-10H,4,11-15H2,1H3
• InChIKey: IWEFIYQKEORFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• 别名: 2-(4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1028006
• LogD (pH = 7.4): 4.5457687
• Log P: 4.728827
• 摩尔折射率: 128.3761 cm^3
• 极化性: 46.08911 Å^3
• 极化表面积: 67.52 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: 6
• 质子供体: 0
• Log P: 3.9
• LOG S: -3.8
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 4