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

• ChemBase编号: 506259
• 分子式: C19H26N4O5
• 平均质量: 390.43354
• 单一同位素质量: 390.19031995
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)OC)CC(=O)N1CCCOCC1)CC(C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1)n(CC(=O)N1CCOCCC1)c(=O)n2CC(C)C
• InChI: InChI=1S/C19H26N4O5/c1-13(2)11-23-17-15(9-14(10-20-17)18(25)27-3)22(19(23)26)12-16(24)21-5-4-7-28-8-6-21/h9-10,13H,4-8,11-12H2,1-3H3
• InChIKey: URWCQJICKUDPCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2073555
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8198247
• LogD (pH = 7.4): 0.8198255
• Log P: 0.81982553
• 摩尔折射率: 101.7928 cm^3
• 极化性: 38.820858 Å^3
• 极化表面积: 92.28 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: 0
• Log P: 0.8
• LOG S: -2.73
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6