N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide

• ChemBase编号: 575088
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S(=O)(=O)(c1oc(c2onc(c2)C)cc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1noc(c1)c1ccc(o1)S(=O)(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H22N2O6S/c1-12-10-15(25-18-12)14-2-3-16(24-14)26(20,21)19-13-4-7-23-17(11-13)5-8-22-9-6-17/h2-3,10,13,19H,4-9,11H2,1H3
• InChIKey: XVBQDWGPTVGXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5-(3-methyl-1,2-oxazol-5-yl)furan-2-sulfonamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5-(3-methylisoxazol-5-yl)furan-2-sulfonamide

理论计算性质

JChem

• Acid pKa: 7.909982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.13972394
• LogD (pH = 7.4): -0.2401381
• Log P: -0.13822673
• 摩尔折射率: 92.6446 cm^3
• 极化性: 37.79158 Å^3
• 极化表面积: 103.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.65
• LOG S: -3.48
• 极化表面积: 103.8 Å^2
• 可自由旋转的化学键: 3