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

• ChemBase编号: 576094
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1c(c(oc1c1ccc(cc1)OC)C)CN1C(c2ncccc2)CCC1
• Canonical SMILES: COc1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C21H23N3O2/c1-15-19(23-21(26-15)16-8-10-17(25-2)11-9-16)14-24-13-5-7-20(24)18-6-3-4-12-22-18/h3-4,6,8-12,20H,5,7,13-14H2,1-2H3
• InChIKey: GNLHYIGCLUNMSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8665013
• LogD (pH = 7.4): 3.107734
• Log P: 3.2106924
• 摩尔折射率: 110.7222 cm^3
• 极化性: 39.56517 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: 2.9
• LOG S: -1.92
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5