1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one

• ChemBase编号: 586263
• 分子式: C20H18ClN3O2
• 平均质量: 367.82882
• 单一同位素质量: 367.10875451
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)CCc1cccnc1
• InChI: InChI=1S/C20H18ClN3O2/c21-16-6-4-15(5-7-16)20-17-13-24(11-9-18(17)26-23-20)19(25)8-3-14-2-1-10-22-12-14/h1-2,4-7,10,12H,3,8-9,11,13H2
• InChIKey: NVBNOFXWHZRFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-chlorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(4-chlorophenyl)-5-[3-(3-pyridinyl)propanoyl]-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): 2.843715
• LogD (pH = 7.4): 2.9343047
• Log P: 2.935627
• 摩尔折射率: 100.3464 cm^3
• 极化性: 39.343594 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: 1.83
• LOG S: -4.33
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4