1-(4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 407690
• 分子式: C19H20N2O3S
• 平均质量: 356.4387
• 单一同位素质量: 356.11946351
• SMILES: c1(c2c(ncn2CCOCCO)c2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: OCCOCCn1cnc(c1c1csc(c1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C19H20N2O3S/c1-14(23)17-11-16(12-25-17)19-18(15-5-3-2-4-6-15)20-13-21(19)7-9-24-10-8-22/h2-6,11-13,22H,7-10H2,1H3
• InChIKey: WXYZAXCKIMTSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[2-(2-hydroxyethoxy)ethyl]-5-phenylimidazol-4-yl}thiophen-2-yl)ethanone
• 别名: 1-(4-{1-[2-(2-hydroxyethoxy)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.66552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2215438
• LogD (pH = 7.4): 2.4090366
• Log P: 2.4122055
• 摩尔折射率: 98.3159 cm^3
• 极化性: 40.0431 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.56
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 8