8-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 491701
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(c1cc(c2oc(nc2)C)ccc1C)N1CCC2(OCCC2)CC1
• Canonical SMILES: Cc1ncc(o1)c1ccc(c(c1)S(=O)(=O)N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C19H24N2O4S/c1-14-4-5-16(17-13-20-15(2)25-17)12-18(14)26(22,23)21-9-7-19(8-10-21)6-3-11-24-19/h4-5,12-13H,3,6-11H2,1-2H3
• InChIKey: YZEGODGYUDAWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]sulfonyl}-1-oxa-8-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): 1.4629463
• LogD (pH = 7.4): 1.4629844
• Log P: 1.462985
• 摩尔折射率: 99.1204 cm^3
• 极化性: 40.036587 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: 2.45
• LOG S: -4.04
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 2