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

• ChemBase编号: 689315
• 分子式: C20H18N2O2S
• 平均质量: 350.43412
• 单一同位素质量: 350.10889883
• SMILES: c1(n(Cc2cc3c(OC(C3)C)cc2)ccn1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1Cc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C20H18N2O2S/c1-14-11-16-12-15(4-6-18(16)24-14)13-22-9-8-21-20(22)19-7-5-17(25-19)3-2-10-23/h4-9,12,14,23H,10-11,13H2,1H3
• InChIKey: MUOHSNSNRUBPSF-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)methyl]-1H-imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]imidazol-2-yl}thiophen-2-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-imidazol-2-yl}-2-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.004275
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4854054
• LogD (pH = 7.4): 3.737828
• Log P: 3.7425692
• 摩尔折射率: 106.9371 cm^3
• 极化性: 37.86359 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: 3.4
• LOG S: -4.66
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 5