7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 623521
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(N1CC2(COCC2)CCC1)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CCCC2(C1)COCC2)C
• InChI: InChI=1S/C19H24N2O4S/c1-14-4-5-16(17-11-20-15(2)25-17)10-18(14)26(22,23)21-8-3-6-19(12-21)7-9-24-13-19/h4-5,10-11H,3,6-9,12-13H2,1-2H3
• InChIKey: VSVQUXVXYZDSCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl}-2-oxa-7-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6543562
• LogD (pH = 7.4): 1.6543945
• Log P: 1.654395
• 摩尔折射率: 99.0203 cm^3
• 极化性: 40.036583 Å^3
• 极化表面积: 72.64 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: 0
• Log P: 2.29
• LOG S: -4.92
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2