2-butyl-4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 556638
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(noc1CCN(C2)Cc1nc([nH]c1)CCCC)c1cc(OC)ccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1)c(no2)c1cccc(c1)OC
• InChI: InChI=1S/C21H26N4O2/c1-3-4-8-20-22-12-16(23-20)13-25-10-9-19-18(14-25)21(24-27-19)15-6-5-7-17(11-15)26-2/h5-7,11-12H,3-4,8-10,13-14H2,1-2H3,(H,22,23)
• InChIKey: NSONJTODYYKQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-4-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 2-butyl-4-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• 别名: 5-[(2-butyl-1H-imidazol-4-yl)methyl]-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.286488
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9638555
• LogD (pH = 7.4): 3.1592677
• Log P: 3.2859936
• 摩尔折射率: 105.8824 cm^3
• 极化性: 41.5618 Å^3
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.02
• 极化表面积: 67.18 Å^2
• 可自由旋转的化学键: 4