6-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole

• ChemBase编号: 630425
• 分子式: C16H15N5O2S
• 平均质量: 341.3876
• 单一同位素质量: 341.09464575
• SMILES: c1(c2n(ncn2)c2cc3sc(nc3cc2)C)c(c(on1)C)COC
• Canonical SMILES: COCc1c(C)onc1c1ncnn1c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C16H15N5O2S/c1-9-12(7-22-3)15(20-23-9)16-17-8-18-21(16)11-4-5-13-14(6-11)24-10(2)19-13/h4-6,8H,7H2,1-3H3
• InChIKey: UZDAYTMPBDSVTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1H-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole
• IUPAC传统名: 6-{5-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole
• 别名: 6-{5-[4-(methoxymethyl)-5-methylisoxazol-3-yl]-1H-1,2,4-triazol-1-yl}-2-methyl-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4828541
• LogD (pH = 7.4): 2.4862952
• Log P: 2.4863393
• 摩尔折射率: 101.9936 cm^3
• 极化性: 35.979942 Å^3
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.41
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 4