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

• ChemBase编号: 818798
• 分子式: C14H24N4O2S
• 平均质量: 312.43096
• 单一同位素质量: 312.16199703
• SMILES: c1(nc(cs1)CNCC1(O)CNCCOC1)N1CCCC1
• Canonical SMILES: OC1(CNCc2csc(n2)N2CCCC2)CNCCOC1
• InChI: InChI=1S/C14H24N4O2S/c19-14(9-15-3-6-20-11-14)10-16-7-12-8-21-13(17-12)18-4-1-2-5-18/h8,15-16,19H,1-7,9-11H2
• InChIKey: FBZSNGXIAHUGAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 3
• Log P: -1.07
• LOG S: -0.46
• 极化表面积: 69.65 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -3.7815208
• LogD (pH = 7.4): -1.6633539
• Log P: 0.18048055
• 摩尔折射率: 83.0861 cm^3
• 极化性: 32.43312 Å^3
• 极化表面积: 69.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.300903
• 质子受体: 6
• 质子供体: 3