1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase编号: 652950
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c12n(c(CC(=O)N3CC(COCC3)CO)cn1)cccc2C
• Canonical SMILES: OCC1COCCN(C1)C(=O)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C16H21N3O3/c1-12-3-2-4-19-14(8-17-16(12)19)7-15(21)18-5-6-22-11-13(9-18)10-20/h2-4,8,13,20H,5-7,9-11H2,1H3
• InChIKey: GGWGCWZZDMDKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-2-{8-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• 别名: {4-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,4-oxazepan-6-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.357741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.17796
• LogD (pH = 7.4): -0.4349833
• Log P: -0.38368687
• 摩尔折射率: 83.7025 cm^3
• 极化性: 31.59663 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -2.89
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3