4-ethyl-5-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase编号: 746968
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c1(sc(nc1CC)C)Cn1c(c2cc3c(c(c2)OC)OCO3)ncc1
• Canonical SMILES: CCc1nc(sc1Cn1ccnc1c1cc(OC)c2c(c1)OCO2)C
• InChI: InChI=1S/C18H19N3O3S/c1-4-13-16(25-11(2)20-13)9-21-6-5-19-18(21)12-7-14(22-3)17-15(8-12)23-10-24-17/h5-8H,4,9-10H2,1-3H3
• InChIKey: QYEPMUGLKUDLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC传统名: 4-ethyl-5-{[2-(7-methoxy-2H-1,3-benzodioxol-5-yl)imidazol-1-yl]methyl}-2-methyl-1,3-thiazole
• 别名: 4-ethyl-5-{[2-(7-methoxy-1,3-benzodioxol-5-yl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.485928
• LogD (pH = 7.4): 3.0217106
• Log P: 3.0394604
• 摩尔折射率: 104.5054 cm^3
• 极化性: 36.899014 Å^3
• 极化表面积: 58.4 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: 5
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.35
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 5