N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 335663
• 分子式: C17H14FN3O2
• 平均质量: 311.3103632
• 单一同位素质量: 311.10700492
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H14FN3O2/c18-16-15(20-14-7-3-4-8-21(14)16)17(22)19-12-9-11-5-1-2-6-13(11)23-10-12/h1-8,12H,9-10H2,(H,19,22)
• InChIKey: VXZYIMPOPBLORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-yl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-yl)-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.676659
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9948137
• LogD (pH = 7.4): 1.9948661
• Log P: 1.9948874
• 摩尔折射率: 83.2424 cm^3
• 极化性: 30.892233 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.26
• LOG S: -3.4
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2