3-(2H-1,3-benzodioxol-5-yl)-5-(3-methylthiophene-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 583072
• 分子式: C19H16N2O4S
• 平均质量: 368.40634
• 单一同位素质量: 368.083078
• SMILES: c12c(noc2CCN(C(=O)c2c(ccs2)C)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N2O4S/c1-11-5-7-26-18(11)19(22)21-6-4-14-13(9-21)17(20-25-14)12-2-3-15-16(8-12)24-10-23-15/h2-3,5,7-8H,4,6,9-10H2,1H3
• InChIKey: ONHJOZXHGHJBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-yl)-5-(3-methylthiophene-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-yl)-5-(3-methylthiophene-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(1,3-benzodioxol-5-yl)-5-[(3-methyl-2-thienyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1740565
• LogD (pH = 7.4): 3.1740568
• Log P: 3.1740568
• 摩尔折射率: 96.7441 cm^3
• 极化性: 37.398075 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: 3.06
• LOG S: -3.44
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 2