3-{5-[1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-1H-imidazol-2-yl]thiophen-2-yl}prop-2-yn-1-ol

• ChemBase编号: 664913
• 分子式: C19H16N2O3S
• 平均质量: 352.40694
• 单一同位素质量: 352.08816338
• SMILES: c1(n(CC2Oc3c(OC2)cccc3)ccn1)c1sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1nccn1CC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H16N2O3S/c22-11-3-4-15-7-8-18(25-15)19-20-9-10-21(19)12-14-13-23-16-5-1-2-6-17(16)24-14/h1-2,5-10,14,22H,11-13H2
• InChIKey: HUYWSQARUDOTKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8298283
• LogD (pH = 7.4): 3.0889995
• Log P: 3.0939243
• 摩尔折射率: 102.8495 cm^3
• 极化性: 36.790512 Å^3
• 极化表面积: 56.51 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: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.15
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5