5-[(5-methylthiophen-2-yl)sulfonyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine

• ChemBase编号: 595203
• 分子式: C17H16N2O3S2
• 平均质量: 360.45054
• 单一同位素质量: 360.06023438
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1Cc2c(noc2CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)S(=O)(=O)N1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C17H16N2O3S2/c1-12-7-8-16(23-12)24(20,21)19-10-9-15-14(11-19)17(18-22-15)13-5-3-2-4-6-13/h2-8H,9-11H2,1H3
• InChIKey: ABYVPQDNPGBDOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(5-methylthiophen-2-yl)sulfonyl]-3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• IUPAC传统名: 5-(5-methylthiophen-2-ylsulfonyl)-3-phenyl-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine
• 别名: 5-[(5-methyl-2-thienyl)sulfonyl]-3-phenyl-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): 3.4722095
• LogD (pH = 7.4): 3.47221
• Log P: 3.47221
• 摩尔折射率: 93.4476 cm^3
• 极化性: 37.3722 Å^3
• 极化表面积: 63.41 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: 3.69
• LOG S: -3.99
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2