methyl 3-cyclohexyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate

• ChemBase编号: 364054
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: c1(=O)n(c2c(n1Cc1nonc1C)cc(C(=O)OC)cn2)C1CCCCC1
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(Cc1nonc1C)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C18H21N5O4/c1-11-14(21-27-20-11)10-22-15-8-12(17(24)26-2)9-19-16(15)23(18(22)25)13-6-4-3-5-7-13/h8-9,13H,3-7,10H2,1-2H3
• InChIKey: LWFLAHAEQKBDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-cyclohexyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylate
• IUPAC传统名: methyl 3-cyclohexyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylate
• 别名: methyl 3-cyclohexyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9411005
• LogD (pH = 7.4): 1.9411012
• Log P: 1.9411012
• 摩尔折射率: 96.4752 cm^3
• 极化性: 36.044636 Å^3
• 极化表面积: 101.66 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: 1.47
• LOG S: -3.16
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 5