4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

• ChemBase编号: 836364
• 分子式: C19H25FN4O3
• 平均质量: 376.4252032
• 单一同位素质量: 376.1910689
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H25FN4O3/c1-14-5-4-6-15-21-16(17(20)24(14)15)18(25)23-9-10-27-13-19(26,12-23)11-22-7-2-3-8-22/h4-6,26H,2-3,7-13H2,1H3
• InChIKey: KYYGUPWJFVCAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol
• 别名: 4-[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.26375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0072944
• LogD (pH = 7.4): -1.396213
• Log P: 0.1737949
• 摩尔折射率: 100.2435 cm^3
• 极化性: 37.43375 Å^3
• 极化表面积: 70.31 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.78
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3