3,5-dimethyl-4-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,2-oxazole

• ChemBase编号: 542103
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(C2N(Cc3nc(oc3)c3ccccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C19H21N3O2/c1-13-18(14(2)24-21-13)17-9-6-10-22(17)11-16-12-23-19(20-16)15-7-4-3-5-8-15/h3-5,7-8,12,17H,6,9-11H2,1-2H3
• InChIKey: SHQCSDUVEGKARZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}-1,2-oxazole
• 别名: 3,5-dimethyl-4-{1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidin-2-yl}isoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0062438
• LogD (pH = 7.4): 2.573839
• Log P: 2.8482907
• 摩尔折射率: 102.8965 cm^3
• 极化性: 35.683422 Å^3
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.73
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 4