N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 664022
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12n(c(cn1)CNC(=O)CCN1OCCCC1)cccc2C
• Canonical SMILES: O=C(NCc1cnc2n1cccc2C)CCN1CCCCO1
• InChI: InChI=1S/C16H22N4O2/c1-13-5-4-8-20-14(12-18-16(13)20)11-17-15(21)6-9-19-7-2-3-10-22-19/h4-5,8,12H,2-3,6-7,9-11H2,1H3,(H,17,21)
• InChIKey: LFDIBZHYAFNUMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-({8-methylimidazo[1,2-a]pyridin-3-yl}methyl)-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[(8-methylimidazo[1,2-a]pyridin-3-yl)methyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.466228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4786397
• LogD (pH = 7.4): 0.2408664
• Log P: 0.2849607
• 摩尔折射率: 85.3939 cm^3
• 极化性: 32.483566 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -2.82
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5