2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole

• ChemBase编号: 458457
• 分子式: C18H18N2O3S
• 平均质量: 342.41212
• 单一同位素质量: 342.10381345
• SMILES: n1(c(ncc1)c1cc2c(OCCO2)cc1)CC(c1sccc1)OC
• Canonical SMILES: COC(c1cccs1)Cn1ccnc1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H18N2O3S/c1-21-16(17-3-2-10-24-17)12-20-7-6-19-18(20)13-4-5-14-15(11-13)23-9-8-22-14/h2-7,10-11,16H,8-9,12H2,1H3
• InChIKey: GZHZDVTXFRNIJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methoxy-2-(thiophen-2-yl)ethyl]imidazole
• 别名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-methoxy-2-(2-thienyl)ethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6761067
• LogD (pH = 7.4): 3.2455435
• Log P: 3.2665007
• 摩尔折射率: 102.1847 cm^3
• 极化性: 36.097794 Å^3
• 极化表面积: 45.51 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: 0
• Log P: 3.48
• LOG S: -4.67
• 极化表面积: 45.51 Å^2
• 可自由旋转的化学键: 5