N-[(4-hydroxyazepan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

• ChemBase编号: 603668
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(c1cc2c(OCCO2)cc1)NCC1(CCNCCC1)O
• Canonical SMILES: OC1(CCNCCC1)CNS(=O)(=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H22N2O5S/c18-15(4-1-6-16-7-5-15)11-17-23(19,20)12-2-3-13-14(10-12)22-9-8-21-13/h2-3,10,16-18H,1,4-9,11H2
• InChIKey: XBOTUBZSSCILLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.386871
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.495056
• LogD (pH = 7.4): -2.6363318
• Log P: -0.6625165
• 摩尔折射率: 85.0529 cm^3
• 极化性: 34.289654 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.33
• LOG S: -1.82
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 3