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

• ChemBase编号: 611031
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: n1c(c2cc(oc2)CN2CCOCC2)onc1c1cc2nc[nH]c2cc1
• Canonical SMILES: O1CCN(CC1)Cc1occ(c1)c1onc(n1)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C18H17N5O3/c1-2-15-16(20-11-19-15)8-12(1)17-21-18(26-22-17)13-7-14(25-10-13)9-23-3-5-24-6-4-23/h1-2,7-8,10-11H,3-6,9H2,(H,19,20)
• InChIKey: CZKFPABHVWBFTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-[5-(morpholin-4-ylmethyl)furan-3-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-{5-[5-(morpholin-4-ylmethyl)furan-3-yl]-1,2,4-oxadiazol-3-yl}-1H-1,3-benzodiazole
• 别名: 5-{5-[5-(4-morpholinylmethyl)-3-furyl]-1,2,4-oxadiazol-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.5082655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1380665
• LogD (pH = 7.4): 2.1590998
• Log P: 2.1919253
• 摩尔折射率: 116.1054 cm^3
• 极化性: 37.885326 Å^3
• 极化表面积: 93.21 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: 1.43
• LOG S: -1.97
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4