5-methyl-4-(1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazol-2-yl)-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase编号: 757209
• 分子式: C19H21N3O2S
• 平均质量: 355.45394
• 单一同位素质量: 355.13544793
• SMILES: c1(nc(oc1C)c1sccc1)c1n(C2CC3(OC2)CCCC3)ccn1
• Canonical SMILES: Cc1oc(nc1c1nccn1C1COC2(C1)CCCC2)c1cccs1
• InChI: InChI=1S/C19H21N3O2S/c1-13-16(21-18(24-13)15-5-4-10-25-15)17-20-8-9-22(17)14-11-19(23-12-14)6-2-3-7-19/h4-5,8-10,14H,2-3,6-7,11-12H2,1H3
• InChIKey: QUJFUAIESQOKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazol-2-yl)-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 5-methyl-4-(1-{1-oxaspiro[4.4]nonan-3-yl}imidazol-2-yl)-2-(thiophen-2-yl)-1,3-oxazole
• 别名: 5-methyl-4-[1-(1-oxaspiro[4.4]non-3-yl)-1H-imidazol-2-yl]-2-(2-thienyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5329762
• LogD (pH = 7.4): 3.6110284
• Log P: 3.6121404
• 摩尔折射率: 116.4026 cm^3
• 极化性: 38.008877 Å^3
• 极化表面积: 53.08 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: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.34
• 极化表面积: 53.08 Å^2
• 可自由旋转的化学键: 3