N-[1-(cyclohex-1-en-1-yl)ethyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase编号: 764765
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n12c(nc(c1)CCC(=O)NC(C1=CCCCC1)C)cccc2
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C18H23N3O/c1-14(15-7-3-2-4-8-15)19-18(22)11-10-16-13-21-12-6-5-9-17(21)20-16/h5-7,9,12-14H,2-4,8,10-11H2,1H3,(H,19,22)
• InChIKey: CBWPHHMTWAXLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC传统名: N-[1-(cyclohex-1-en-1-yl)ethyl]-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.6201
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5963695
• LogD (pH = 7.4): 2.3083763
• Log P: 2.3357484
• 摩尔折射率: 89.0769 cm^3
• 极化性: 33.781837 Å^3
• 极化表面积: 46.4 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: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.96
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 5