1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(furan-2-yl)azepane

• ChemBase编号: 513216
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N1C(c2occc2)CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1F)c(C)ccc2)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C19H20FN3O2/c1-13-7-5-10-16-21-17(18(20)23(13)16)19(24)22-11-4-2-3-8-14(22)15-9-6-12-25-15/h5-7,9-10,12,14H,2-4,8,11H2,1H3
• InChIKey: SMNKUPWGFWVZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(furan-2-yl)azepane
• IUPAC传统名: 1-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-(furan-2-yl)azepane
• 别名: 3-fluoro-2-{[2-(2-furyl)-1-azepanyl]carbonyl}-5-methylimidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.813761
• LogD (pH = 7.4): 2.8138402
• Log P: 2.813841
• 摩尔折射率: 93.1735 cm^3
• 极化性: 34.37156 Å^3
• 极化表面积: 50.75 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: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -3.92
• 极化表面积: 50.75 Å^2
• 可自由旋转的化学键: 2