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

• ChemBase编号: 425343
• 分子式: C15H26N4O2S
• 平均质量: 326.45754
• 单一同位素质量: 326.17764709
• SMILES: n1c(csc1C)CN1CCN(CC2(O)CNCCOC2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)CC1(O)CNCCOC1
• InChI: InChI=1S/C15H26N4O2S/c1-13-17-14(9-22-13)8-18-3-5-19(6-4-18)11-15(20)10-16-2-7-21-12-15/h9,16,20H,2-8,10-12H2,1H3
• InChIKey: GBRRSKCYPGHBAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292487
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.8391256
• LogD (pH = 7.4): -2.527309
• Log P: -0.6643785
• 摩尔折射率: 87.4287 cm^3
• 极化性: 34.571827 Å^3
• 极化表面积: 60.86 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: 6
• 质子供体: 2
• Log P: -1.07
• LOG S: 0.49
• 极化表面积: 60.86 Å^2
• 可自由旋转的化学键: 4