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

• ChemBase编号: 381870
• 分子式: C19H19N7OS
• 平均质量: 393.46546
• 单一同位素质量: 393.13717926
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(no2)c2nccnc2)CCC1
• Canonical SMILES: c1cnc(cn1)c1noc(n1)CN1CCCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H19N7OS/c1-2-5-16-14(4-1)22-19(28-16)26-9-3-8-25(10-11-26)13-17-23-18(24-27-17)15-12-20-6-7-21-15/h1-2,4-7,12H,3,8-11,13H2
• InChIKey: NKFODRDTMFFANQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepan-1-yl)-1,3-benzothiazole
• 别名: 2-(4-{[3-(2-pyrazinyl)-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.3183495
• LogD (pH = 7.4): 2.6943133
• Log P: 2.8444898
• 摩尔折射率: 117.2271 cm^3
• 极化性: 41.805473 Å^3
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.51
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4