4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-5-methyl-2-(thiophen-2-yl)-1,3-oxazole

• ChemBase编号: 562872
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: n1c(oc(c1CN1CC(C1)Oc1cc(OC)ccc1)C)c1sccc1
• Canonical SMILES: COc1cccc(c1)OC1CN(C1)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C19H20N2O3S/c1-13-17(20-19(23-13)18-7-4-8-25-18)12-21-10-16(11-21)24-15-6-3-5-14(9-15)22-2/h3-9,16H,10-12H2,1-2H3
• InChIKey: RGHZJRFENKWXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• IUPAC传统名: 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-5-methyl-2-(thiophen-2-yl)-1,3-oxazole
• 别名: 4-{[3-(3-methoxyphenoxy)azetidin-1-yl]methyl}-5-methyl-2-(2-thienyl)-1,3-oxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0213873
• LogD (pH = 7.4): 3.3088758
• Log P: 3.314106
• 摩尔折射率: 106.6457 cm^3
• 极化性: 37.97607 Å^3
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.45
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6