2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 326016
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1c(CC(=O)N2C(c3ncccc3)CCC2)c(oc1c1ccccc1)C
• Canonical SMILES: Cc1oc(nc1CC(=O)N1CCCC1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-15-18(23-21(26-15)16-8-3-2-4-9-16)14-20(25)24-13-7-11-19(24)17-10-5-6-12-22-17/h2-6,8-10,12,19H,7,11,13-14H2,1H3
• InChIKey: HAIXPZNKHLBDTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-1-[2-(pyridin-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 2-{1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]-2-pyrrolidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.995224
• LogD (pH = 7.4): 3.0093203
• Log P: 3.0095031
• 摩尔折射率: 108.7897 cm^3
• 极化性: 38.567535 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -2.63
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4