2-methoxy-6-(prop-2-en-1-yl)-4-[1-(1,3-thiazol-2-ylmethyl)-1H-imidazol-2-yl]phenol

• ChemBase编号: 520961
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(n(Cc2nccs2)ccn1)c1cc(c(c(c1)CC=C)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1nccn1Cc1nccs1
• InChI: InChI=1S/C17H17N3O2S/c1-3-4-12-9-13(10-14(22-2)16(12)21)17-19-5-7-20(17)11-15-18-6-8-23-15/h3,5-10,21H,1,4,11H2,2H3
• InChIKey: PDVDCPFLVVHENK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-(prop-2-en-1-yl)-4-[1-(1,3-thiazol-2-ylmethyl)-1H-imidazol-2-yl]phenol
• IUPAC传统名: 2-methoxy-6-(prop-2-en-1-yl)-4-[1-(1,3-thiazol-2-ylmethyl)imidazol-2-yl]phenol
• 别名: 2-allyl-6-methoxy-4-[1-(1,3-thiazol-2-ylmethyl)-1H-imidazol-2-yl]phenol

理论计算性质

JChem

• LogD (pH = 5.5): 2.6236908
• LogD (pH = 7.4): 3.1732328
• Log P: 3.1969886
• 摩尔折射率: 100.8905 cm^3
• 极化性: 34.935932 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.443522
• 质子受体: 4
• 质子供体: 1

Provided by Chembridge

• Log P: 3.13
• LOG S: -4.26
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1