2-methyl-5-{3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]phenyl}-1,3,4-thiadiazole

• ChemBase编号: 375132
• 分子式: C17H14N4OS
• 平均质量: 322.38426
• 单一同位素质量: 322.08883209
• SMILES: c1(n(c2cc(c3nnc(s3)C)ccc2)ccn1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1nccn1c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C17H14N4OS/c1-11-6-7-15(22-11)16-18-8-9-21(16)14-5-3-4-13(10-14)17-20-19-12(2)23-17/h3-10H,1-2H3
• InChIKey: NHXNREJEWNWSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[2-(5-methylfuran-2-yl)-1H-imidazol-1-yl]phenyl}-1,3,4-thiadiazole
• IUPAC传统名: 2-methyl-5-{3-[2-(5-methylfuran-2-yl)imidazol-1-yl]phenyl}-1,3,4-thiadiazole
• 别名: 2-methyl-5-{3-[2-(5-methyl-2-furyl)-1H-imidazol-1-yl]phenyl}-1,3,4-thiadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8935227
• LogD (pH = 7.4): 2.9431906
• Log P: 2.9438696
• 摩尔折射率: 121.5221 cm^3
• 极化性: 35.26939 Å^3
• 极化表面积: 56.74 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: 4.0
• LOG S: -4.97
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3