3-{5-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-2-yl]thiophen-3-yl}prop-2-yn-1-ol

• ChemBase编号: 414897
• 分子式: C19H16N2O2S
• 平均质量: 336.40754
• 单一同位素质量: 336.09324876
• SMILES: c1(n(c2cc3c(OC(C3)C)cc2)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1c1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C19H16N2O2S/c1-13-9-15-11-16(4-5-17(15)23-13)21-7-6-20-19(21)18-10-14(12-24-18)3-2-8-22/h4-7,10-13,22H,8-9H2,1H3
• InChIKey: KNJDBIXBWHTYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-2-yl]thiophen-3-yl}prop-2-yn-1-ol
• IUPAC传统名: 3-{5-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)imidazol-2-yl]thiophen-3-yl}prop-2-yn-1-ol
• 别名: 3-{5-[1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-1H-imidazol-2-yl]-3-thienyl}prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088519
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3992112
• LogD (pH = 7.4): 3.541384
• Log P: 3.543615
• 摩尔折射率: 112.6373 cm^3
• 极化性: 36.770634 Å^3
• 极化表面积: 47.28 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: 3
• 质子供体: 1
• Log P: 4.35
• LOG S: -5.37
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 4