6-hydroxy-N-(5-methanesulfonamido-2-methylphenyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 568330
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(O)COCC2)c(cc1)C)C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C14H21N3O5S/c1-10-3-4-11(16-23(2,20)21)7-13(10)15-14(19)17-5-6-22-9-12(18)8-17/h3-4,7,12,16,18H,5-6,8-9H2,1-2H3,(H,15,19)
• InChIKey: OFGKXASIUHEMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-N-(5-methanesulfonamido-2-methylphenyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-hydroxy-N-(5-methanesulfonamido-2-methylphenyl)-1,4-oxazepane-4-carboxamide
• 别名: 6-hydroxy-N-{2-methyl-5-[(methylsulfonyl)amino]phenyl}-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.025927
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.63752353
• LogD (pH = 7.4): -0.63842136
• Log P: -0.637512
• 摩尔折射率: 86.1525 cm^3
• 极化性: 33.328026 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.54
• LOG S: -2.55
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 2