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

• ChemBase编号: 762423
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C18H16FN3O2/c19-17-16(21-15-7-3-4-9-22(15)17)18(23)20-11-14-13-6-2-1-5-12(13)8-10-24-14/h1-7,9,14H,8,10-11H2,(H,20,23)
• InChIKey: MVFOQUDXRLRIHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.553356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0282614
• LogD (pH = 7.4): 2.0283074
• Log P: 2.0283353
• 摩尔折射率: 88.3463 cm^3
• 极化性: 32.660175 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.43
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3