5-{5-[morpholin-4-yl(pyridin-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole

• ChemBase编号: 412500
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(nc(no1)c1cc2nc[nH]c2cc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: O1CCN(CC1)C(c1cccnc1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H18N6O2/c1-2-14(11-20-5-1)17(25-6-8-26-9-7-25)19-23-18(24-27-19)13-3-4-15-16(10-13)22-12-21-15/h1-5,10-12,17H,6-9H2,(H,21,22)
• InChIKey: NZNBKGHGOZYNTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[morpholin-4-yl(pyridin-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[morpholin-4-yl(pyridin-3-yl)methyl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[4-morpholinyl(3-pyridinyl)methyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.505396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5828123
• LogD (pH = 7.4): 1.9122963
• Log P: 1.9181579
• 摩尔折射率: 110.1409 cm^3
• 极化性: 39.4204 Å^3
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.59
• LOG S: -0.89
• 极化表面积: 92.96 Å^2
• 可自由旋转的化学键: 4