4-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-N-methylbenzene-1-sulfonamide

• ChemBase编号: 826039
• 分子式: C15H22N2O5S
• 平均质量: 342.41058
• 单一同位素质量: 342.12494281
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2CC(O)COCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCC(=O)N1CCOCC(C1)O
• InChI: InChI=1S/C15H22N2O5S/c1-16-23(20,21)14-5-2-12(3-6-14)4-7-15(19)17-8-9-22-11-13(18)10-17/h2-3,5-6,13,16,18H,4,7-11H2,1H3
• InChIKey: VGFNXOQWDNRTOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-N-methylbenzenesulfonamide
• 别名: 4-[3-(6-hydroxy-1,4-oxazepan-4-yl)-3-oxopropyl]-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.182123
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.32316437
• LogD (pH = 7.4): -0.32379115
• Log P: -0.32315627
• 摩尔折射率: 85.6738 cm^3
• 极化性: 34.048897 Å^3
• 极化表面积: 95.94 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: 2
• Log P: -0.24
• LOG S: -2.8
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 4