4-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzene-1-sulfonamide

• ChemBase编号: 762816
• 分子式: C14H23N3O4S
• 平均质量: 329.41512
• 单一同位素质量: 329.14092723
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNCC1(O)CNCCOC1)N
• Canonical SMILES: OC1(CNCCc2ccc(cc2)S(=O)(=O)N)CNCCOC1
• InChI: InChI=1S/C14H23N3O4S/c15-22(19,20)13-3-1-12(2-4-13)5-6-16-9-14(18)10-17-7-8-21-11-14/h1-4,16-18H,5-11H2,(H2,15,19,20)
• InChIKey: ODFIJWBDBFYTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzene-1-sulfonamide
• IUPAC传统名: 4-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzenesulfonamide
• 别名: 4-(2-{[(6-hydroxy-1,4-oxazepan-6-yl)methyl]amino}ethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.498002
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -6.029785
• LogD (pH = 7.4): -3.4885397
• Log P: -1.1777923
• 摩尔折射率: 83.8699 cm^3
• 极化性: 33.930218 Å^3
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.47
• LOG S: 0.48
• 极化表面积: 113.68 Å^2
• 可自由旋转的化学键: 6