N-[(4-hydroxyazepan-4-yl)methyl]-5-(pyridin-2-yl)thiophene-2-sulfonamide

• ChemBase编号: 369519
• 分子式: C16H21N3O3S2
• 平均质量: 367.48624
• 单一同位素质量: 367.10243355
• SMILES: S(=O)(=O)(c1sc(cc1)c1ncccc1)NCC1(CCNCCC1)O
• Canonical SMILES: OC1(CCNCCC1)CNS(=O)(=O)c1ccc(s1)c1ccccn1
• InChI: InChI=1S/C16H21N3O3S2/c20-16(7-3-9-17-11-8-16)12-19-24(21,22)15-6-5-14(23-15)13-4-1-2-10-18-13/h1-2,4-6,10,17,19-20H,3,7-9,11-12H2
• InChIKey: NLGBHIFKNDWIDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxyazepan-4-yl)methyl]-5-(pyridin-2-yl)thiophene-2-sulfonamide
• IUPAC传统名: N-[(4-hydroxyazepan-4-yl)methyl]-5-(pyridin-2-yl)thiophene-2-sulfonamide
• 别名: N-[(4-hydroxy-4-azepanyl)methyl]-5-(2-pyridinyl)-2-thiophenesulfonamide

理论计算性质

JChem

• Acid pKa: 8.669739
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.217795
• LogD (pH = 7.4): -1.1356924
• Log P: -0.035300314
• 摩尔折射率: 92.7526 cm^3
• 极化性: 38.66845 Å^3
• 极化表面积: 91.32 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: 5
• 质子供体: 3
• Log P: 0.78
• LOG S: -1.54
• 极化表面积: 91.32 Å^2
• 可自由旋转的化学键: 4