4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-1,4-oxazepane

• ChemBase编号: 644069
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCCOCC1)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: O=C(c1cnc2c(c1)nc(n2C)c1ccccc1Cl)N1CCOCCC1
• InChI: InChI=1S/C19H19ClN4O2/c1-23-17(14-5-2-3-6-15(14)20)22-16-11-13(12-21-18(16)23)19(25)24-7-4-9-26-10-8-24/h2-3,5-6,11-12H,4,7-10H2,1H3
• InChIKey: AAPGJMVMQNCQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carbonyl]-1,4-oxazepane
• IUPAC传统名: 4-[2-(2-chlorophenyl)-3-methylimidazo[4,5-b]pyridine-6-carbonyl]-1,4-oxazepane
• 别名: 2-(2-chlorophenyl)-3-methyl-6-(1,4-oxazepan-4-ylcarbonyl)-3H-imidazo[4,5-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4011786
• LogD (pH = 7.4): 2.4012356
• Log P: 2.4012363
• 摩尔折射率: 110.379 cm^3
• 极化性: 39.00919 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.62
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2