4-(hydroxymethyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azepan-4-ol

• ChemBase编号: 347780
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C16H21N3O3/c1-12-4-2-5-14-17-13(10-19(12)14)15(21)18-8-3-6-16(22,11-20)7-9-18/h2,4-5,10,20,22H,3,6-9,11H2,1H3
• InChIKey: SRXUGYMUSBIVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azepan-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azepan-4-ol
• 别名: 4-(hydroxymethyl)-1-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.835804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.29295003
• LogD (pH = 7.4): -0.28802094
• Log P: -0.28795755
• 摩尔折射率: 84.1367 cm^3
• 极化性: 31.326395 Å^3
• 极化表面积: 78.07 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: 2
• Log P: -0.52
• LOG S: -2.28
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2