3-{5-[1-(3-methoxy-4-methylphenyl)-1H-imidazol-2-yl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 608082
• 分子式: C18H16N2O2S
• 平均质量: 324.39684
• 单一同位素质量: 324.09324876
• SMILES: c1(n(c2cc(c(cc2)C)OC)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1c1ccc(c(c1)OC)C
• InChI: InChI=1S/C18H16N2O2S/c1-13-5-6-15(11-16(13)22-2)20-8-7-19-18(20)17-10-14(12-23-17)4-3-9-21/h5-8,10-12,21H,9H2,1-2H3
• InChIKey: FLKRNPHSHQLYIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(3-methoxy-4-methylphenyl)-1H-imidazol-2-yl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[1-(3-methoxy-4-methylphenyl)imidazol-2-yl]thiophen-3-yl}prop-2-yn-1-ol
• 别名: 3-{5-[1-(3-methoxy-4-methylphenyl)-1H-imidazol-2-yl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4563231
• LogD (pH = 7.4): 3.5983446
• Log P: 3.600573
• 摩尔折射率: 109.9501 cm^3
• 极化性: 35.663147 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.25
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5