6-[({2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase编号: 701884
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: c1(nc(cs1)CCNCC1(O)CNCCOC1)c1nccnc1
• Canonical SMILES: OC1(CNCCc2csc(n2)c2cnccn2)CNCCOC1
• InChI: InChI=1S/C15H21N5O2S/c21-15(10-18-5-6-22-11-15)9-17-2-1-12-8-23-14(20-12)13-7-16-3-4-19-13/h3-4,7-8,17-18,21H,1-2,5-6,9-11H2
• InChIKey: CWNRIUUMSYZPEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[({2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC传统名: 6-[({2-[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]ethyl}amino)methyl]-1,4-oxazepan-6-ol
• 别名: 6-({[2-(2-pyrazin-2-yl-1,3-thiazol-4-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.302251
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.845835
• LogD (pH = 7.4): -3.1949348
• Log P: -0.80532235
• 摩尔折射率: 96.7584 cm^3
• 极化性: 34.91506 Å^3
• 极化表面积: 92.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.22
• LOG S: 0.47
• 极化表面积: 92.19 Å^2
• 可自由旋转的化学键: 6