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

• ChemBase编号: 435472
• 分子式: C21H18N4O4
• 平均质量: 390.39202
• 单一同位素质量: 390.13280508
• SMILES: n1c(c(oc1c1cc2c(c(c1)OC)OCO2)C)Cn1c(ncc1)c1ncccc1
• Canonical SMILES: COc1cc(cc2c1OCO2)c1nc(c(o1)C)Cn1ccnc1c1ccccn1
• InChI: InChI=1S/C21H18N4O4/c1-13-16(11-25-8-7-23-20(25)15-5-3-4-6-22-15)24-21(29-13)14-9-17(26-2)19-18(10-14)27-12-28-19/h3-10H,11-12H2,1-2H3
• InChIKey: ZNGUFGMAXMPRFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7072904
• LogD (pH = 7.4): 2.709107
• Log P: 2.7091303
• 摩尔折射率: 123.7634 cm^3
• 极化性: 40.884975 Å^3
• 极化表面积: 84.43 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: 7
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.29
• 极化表面积: 84.43 Å^2
• 可自由旋转的化学键: 5