1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one

• ChemBase编号: 359305
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(on1)CCCC(=O)N1Cc2c([nH]cn2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H21N5O3/c1-26-16-6-3-2-5-13(16)19-22-17(27-23-19)7-4-8-18(25)24-10-9-14-15(11-24)21-12-20-14/h2-3,5-6,12H,4,7-11H2,1H3,(H,20,21)
• InChIKey: JNMUPBNCPZBZNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: 5-{4-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8924389
• LogD (pH = 7.4): 1.443809
• Log P: 1.4610642
• 摩尔折射率: 110.4417 cm^3
• 极化性: 38.037304 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.19
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6