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

• ChemBase编号: 364357
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)NCC1(CCNCCC1)O
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)NCC1(O)CCNCCC1)C
• InChI: InChI=1S/C18H25N3O4S/c1-13-4-5-15(16-11-20-14(2)25-16)10-17(13)26(23,24)21-12-18(22)6-3-8-19-9-7-18/h4-5,10-11,19,21-22H,3,6-9,12H2,1-2H3
• InChIKey: CPFFNHBTYLGCAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.327001
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8624065
• LogD (pH = 7.4): -2.0015972
• Log P: -0.054317497
• 摩尔折射率: 99.3005 cm^3
• 极化性: 40.37911 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: 0.94
• LOG S: -1.76
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 4