N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

• ChemBase编号: 341262
• 分子式: C17H29N3O3S
• 平均质量: 355.49546
• 单一同位素质量: 355.1929628
• SMILES: S(=O)(=O)(c1c(onc1C)C)N[C@@H]1[C@H](NC2CCCCCCC2)CC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N[C@H]1CC[C@H]1NC1CCCCCCC1)C
• InChI: InChI=1S/C17H29N3O3S/c1-12-17(13(2)23-19-12)24(21,22)20-16-11-10-15(16)18-14-8-6-4-3-5-7-9-14/h14-16,18,20H,3-11H2,1-2H3/t15-,16+/m1/s1
• InChIKey: VABXCWQLXHFXKK-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclooctylamino)cyclobutyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
• 别名: N-[(1S*,2R*)-2-(cyclooctylamino)cyclobutyl]-3,5-dimethyl-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.428908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.77355546
• LogD (pH = 7.4): 0.49375963
• Log P: 1.4320006
• 摩尔折射率: 94.1178 cm^3
• 极化性: 37.321888 Å^3
• 极化表面积: 84.23 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: 2.59
• LOG S: -3.0
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 4