4-(hydroxymethyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-4-ol

• ChemBase编号: 756265
• 分子式: C12H21N3O3S
• 平均质量: 287.37844
• 单一同位素质量: 287.13036255
• SMILES: n1c(onc1CSC)CN1CCC(O)(CO)CCC1
• Canonical SMILES: CSCc1noc(n1)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C12H21N3O3S/c1-19-8-10-13-11(18-14-10)7-15-5-2-3-12(17,9-16)4-6-15/h16-17H,2-9H2,1H3
• InChIKey: KMZLUKYZSNMEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.836428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2546928
• LogD (pH = 7.4): -0.17932363
• Log P: -0.114166036
• 摩尔折射率: 76.1992 cm^3
• 极化性: 29.01103 Å^3
• 极化表面积: 82.62 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: 6
• 质子供体: 2
• Log P: -0.49
• LOG S: 0.13
• 极化表面积: 82.62 Å^2
• 可自由旋转的化学键: 5