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

• ChemBase编号: 731488
• 分子式: C18H15ClN2O2S
• 平均质量: 358.8419
• 单一同位素质量: 358.05427641
• SMILES: c12c(noc2CCN(C(=O)c2c(ccs2)C)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc2c1CN(CC2)C(=O)c1sccc1C
• InChI: InChI=1S/C18H15ClN2O2S/c1-11-7-9-24-17(11)18(22)21-8-6-15-14(10-21)16(20-23-15)12-2-4-13(19)5-3-12/h2-5,7,9H,6,8,10H2,1H3
• InChIKey: NGLSIWALAZHWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chlorophenyl)-5-(3-methylthiophene-2-carbonyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 3-(4-chlorophenyl)-5-(3-methylthiophene-2-carbonyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 3-(4-chlorophenyl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1548676
• LogD (pH = 7.4): 4.154868
• Log P: 4.154868
• 摩尔折射率: 95.782 cm^3
• 极化性: 36.784378 Å^3
• 极化表面积: 46.34 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: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.95
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 2