6-({[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 368723
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c1(c(scn1)CNCC1(O)CNCCOC1)c1ccccc1
• Canonical SMILES: OC1(CNCc2scnc2c2ccccc2)CNCCOC1
• InChI: InChI=1S/C16H21N3O2S/c20-16(9-17-6-7-21-11-16)10-18-8-14-15(19-12-22-14)13-4-2-1-3-5-13/h1-5,12,17-18,20H,6-11H2
• InChIKey: ISDZFIPPGFAIIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[(4-phenyl-1,3-thiazol-5-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301204
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.686217
• LogD (pH = 7.4): -1.0551256
• Log P: 1.0664325
• 摩尔折射率: 86.7137 cm^3
• 极化性: 35.574818 Å^3
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.32
• LOG S: -0.48
• 极化表面积: 66.41 Å^2
• 可自由旋转的化学键: 5