N-[(4-hydroxyazepan-4-yl)methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide

• ChemBase编号: 475099
• 分子式: C14H19N3O4S2
• 平均质量: 357.44836
• 单一同位素质量: 357.0816981
• SMILES: S(=O)(=O)(c1sc(c2nocc2)cc1)NCC1(CCNCCC1)O
• Canonical SMILES: OC1(CCNCCC1)CNS(=O)(=O)c1ccc(s1)c1ccon1
• InChI: InChI=1S/C14H19N3O4S2/c18-14(5-1-7-15-8-6-14)10-16-23(19,20)13-3-2-12(22-13)11-4-9-21-17-11/h2-4,9,15-16,18H,1,5-8,10H2
• InChIKey: FFRRNIYHJSTLAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-5-(1,2-oxazol-3-yl)thiophene-2-sulfonamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-5-(3-isoxazolyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.567905
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6246886
• LogD (pH = 7.4): -1.5032825
• Log P: -0.4637334
• 摩尔折射率: 86.3515 cm^3
• 极化性: 35.616196 Å^3
• 极化表面积: 104.46 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: 3
• Log P: -0.17
• LOG S: -0.65
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 4