4-(1-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}azetidin-3-yl)pyridine

• ChemBase编号: 548702
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1c(c(oc1c1cc(OC)ccc1)C)CN1CC(C1)c1ccncc1
• Canonical SMILES: COc1cccc(c1)c1oc(c(n1)CN1CC(C1)c1ccncc1)C
• InChI: InChI=1S/C20H21N3O2/c1-14-19(13-23-11-17(12-23)15-6-8-21-9-7-15)22-20(25-14)16-4-3-5-18(10-16)24-2/h3-10,17H,11-13H2,1-2H3
• InChIKey: QQPXZPWFAXYJCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}azetidin-3-yl)pyridine
• 别名: 4-(1-{[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3-azetidinyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5459575
• LogD (pH = 7.4): 2.0779297
• Log P: 2.288556
• 摩尔折射率: 106.7533 cm^3
• 极化性: 37.64617 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.54
• LOG S: -1.51
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5