2-methoxy-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyridine

• ChemBase编号: 564473
• 分子式: C15H13N3OS
• 平均质量: 283.34822
• 单一同位素质量: 283.07793305
• SMILES: c1(nnc(s1)C)c1c(c2cnc(cc2)OC)cccc1
• Canonical SMILES: COc1ccc(cn1)c1ccccc1c1nnc(s1)C
• InChI: InChI=1S/C15H13N3OS/c1-10-17-18-15(20-10)13-6-4-3-5-12(13)11-7-8-14(19-2)16-9-11/h3-9H,1-2H3
• InChIKey: YZSAVBRCZGAWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyridine
• IUPAC传统名: 2-methoxy-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyridine
• 别名: 2-methoxy-5-[2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7621193
• LogD (pH = 7.4): 2.7624617
• Log P: 2.7624662
• 摩尔折射率: 90.6875 cm^3
• 极化性: 31.859364 Å^3
• 极化表面积: 47.9 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: 0
• Log P: 3.21
• LOG S: -4.01
• 极化表面积: 47.9 Å^2
• 可自由旋转的化学键: 3