3-(2-oxo-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 729320
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c12c(noc2CCN(C(=O)CC2NC(=O)c3c2cccc3)C1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H19N3O3/c26-20(12-18-15-8-4-5-9-16(15)22(27)23-18)25-11-10-19-17(13-25)21(24-28-19)14-6-2-1-3-7-14/h1-9,18H,10-13H2,(H,23,27)
• InChIKey: RQUSIMXETQDHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-(2-oxo-2-{3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethyl)-2,3-dihydroisoindol-1-one
• 别名: 3-[2-oxo-2-(3-phenyl-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)ethyl]-1-isoindolinone

理论计算性质

JChem

• Acid pKa: 14.242567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.067244
• LogD (pH = 7.4): 2.0672445
• Log P: 2.0672445
• 摩尔折射率: 104.7738 cm^3
• 极化性: 40.476917 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.38
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 3