N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

• ChemBase编号: 613626
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(c1c2c(c(cc1C)C)non2)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Cc1cc(C)c2c(c1S(=O)(=O)NC1CCOC3(C1)CCOCC3)non2
• InChI: InChI=1S/C17H23N3O5S/c1-11-9-12(2)16(15-14(11)18-25-19-15)26(21,22)20-13-3-6-24-17(10-13)4-7-23-8-5-17/h9,13,20H,3-8,10H2,1-2H3
• InChIKey: QSKNSVQUJIPWLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-5,7-dimethyl-2,1,3-benzoxadiazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.089692
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0258601
• LogD (pH = 7.4): 1.0181857
• Log P: 1.025959
• 摩尔折射率: 96.1124 cm^3
• 极化性: 38.353767 Å^3
• 极化表面积: 103.55 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: 7
• 质子供体: 1
• Log P: 1.88
• LOG S: -4.41
• 极化表面积: 103.55 Å^2
• 可自由旋转的化学键: 2