3-{2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl}-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

• ChemBase编号: 201968
• 分子式: C23H27NO6S
• 平均质量: 445.52858
• 单一同位素质量: 445.15590859
• SMILES: C12(C(=O)OC(c3nc(sc3)Cc3c(OC)cccc3)(C1)C)C(=O)OC(C2)COCCC
• Canonical SMILES: CCCOCC1OC(=O)C2(C1)CC(OC2=O)(C)c1csc(n1)Cc1ccccc1OC
• InChI: InChI=1S/C23H27NO6S/c1-4-9-28-12-16-11-23(20(25)29-16)14-22(2,30-21(23)26)18-13-31-19(24-18)10-15-7-5-6-8-17(15)27-3/h5-8,13,16H,4,9-12,14H2,1-3H3
• InChIKey: AUOVLTAQTPUHOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl}-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione
• IUPAC传统名: 3-{2-[(2-methoxyphenyl)methyl]-1,3-thiazol-4-yl}-3-methyl-8-(propoxymethyl)-2,7-dioxaspiro[4.4]nonane-1,6-dione

登记号

• PubChem SID: 164257878
• PubChem CID: 3591940

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9137783
• LogD (pH = 7.4): 3.913919
• Log P: 3.9139209
• 摩尔折射率: 113.5078 cm^3
• 极化性: 44.91153 Å^3
• 极化表面积: 83.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (3:1)
• 分类: Derivatives & analogs of Natural Compounds