3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 402820
• 分子式: C21H17ClN2O4
• 平均质量: 396.82368
• 单一同位素质量: 396.08768471
• SMILES: c12c(noc2CCN(C(=O)C2Oc3c(OC2)cccc3)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C21H17ClN2O4/c22-14-7-5-13(6-8-14)20-15-11-24(10-9-16(15)28-23-20)21(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-8,19H,9-12H2
• InChIKey: QQMOWOKJRFXVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-5-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.649715
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2740543
• LogD (pH = 7.4): 3.2740521
• Log P: 3.2740545
• 摩尔折射率: 103.382 cm^3
• 极化性: 40.885273 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.37
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2