N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-methylphenoxymethyl)furan-3-carboxamide

• ChemBase编号: 761780
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(occ1)COc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H21N3O3/c1-14-5-7-15(8-6-14)26-13-17-16(9-11-25-17)20(24)22-19-12-21-18-4-2-3-10-23(18)19/h5-9,11-12H,2-4,10,13H2,1H3,(H,22,24)
• InChIKey: APZJDJMYFGOQFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-methylphenoxymethyl)furan-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(4-methylphenoxymethyl)furan-3-carboxamide
• 别名: 2-[(4-methylphenoxy)methyl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-furamide

理论计算性质

JChem

• Acid pKa: 11.775026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5305533
• LogD (pH = 7.4): 3.166004
• Log P: 3.1947339
• 摩尔折射率: 99.1412 cm^3
• 极化性: 36.98569 Å^3
• 极化表面积: 69.29 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: 3.0
• LOG S: -4.32
• 极化表面积: 69.29 Å^2
• 可自由旋转的化学键: 5