1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-4-(pyrrolidin-1-yl)pentan-1-one

• ChemBase编号: 856990
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c12c(noc1CCN(C2)C(=O)CCC(N1CCCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CCC(N1CCCC1)C
• InChI: InChI=1S/C21H27N3O2/c1-16(23-12-5-6-13-23)9-10-20(25)24-14-11-19-18(15-24)21(22-26-19)17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3
• InChIKey: GIWOYQPAKUPLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-4-(pyrrolidin-1-yl)pentan-1-one
• IUPAC传统名: 1-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}-4-(pyrrolidin-1-yl)pentan-1-one
• 别名: 3-phenyl-5-(4-pyrrolidin-1-ylpentanoyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.9269618
• LogD (pH = 7.4): 0.14447606
• Log P: 2.509891
• 摩尔折射率: 103.2188 cm^3
• 极化性: 40.643406 Å^3
• 极化表面积: 49.58 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: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.9
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5