4-{2-[2-(dimethyl-1,2-oxazol-4-yl)-1H-imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine

• ChemBase编号: 645522
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c2n(CC(N3CCOCC3)c3ncccc3)ccn2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1c1nccn1CC(c1ccccn1)N1CCOCC1)C
• InChI: InChI=1S/C19H23N5O2/c1-14-18(15(2)26-22-14)19-21-7-8-24(19)13-17(16-5-3-4-6-20-16)23-9-11-25-12-10-23/h3-8,17H,9-13H2,1-2H3
• InChIKey: FSTGNDXRURZOGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(dimethyl-1,2-oxazol-4-yl)-1H-imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine
• IUPAC传统名: 4-{2-[2-(dimethyl-1,2-oxazol-4-yl)imidazol-1-yl]-1-(pyridin-2-yl)ethyl}morpholine
• 别名: 4-{2-[2-(3,5-dimethylisoxazol-4-yl)-1H-imidazol-1-yl]-1-pyridin-2-ylethyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.79293674
• LogD (pH = 7.4): 1.3873647
• Log P: 1.3990719
• 摩尔折射率: 108.9667 cm^3
• 极化性: 38.08364 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -0.9
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5