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

• ChemBase编号: 508725
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: n1c(csc1CCNCC1(O)CNCCOC1)c1ccccc1
• Canonical SMILES: OC1(CNCCc2scc(n2)c2ccccc2)CNCCOC1
• InChI: InChI=1S/C17H23N3O2S/c21-17(12-19-8-9-22-13-17)11-18-7-6-16-20-15(10-23-16)14-4-2-1-3-5-14/h1-5,10,18-19,21H,6-9,11-13H2
• InChIKey: MFSJVERUWMZRRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3023615
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.8429189
• LogD (pH = 7.4): -1.1981477
• Log P: 1.2441722
• 摩尔折射率: 90.956 cm^3
• 极化性: 37.335106 Å^3
• 极化表面积: 66.41 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: 5
• 质子供体: 3
• Log P: 1.35
• LOG S: -1.01
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 6