1-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}naphthalene-2-carboxamide

• ChemBase编号: 592352
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(c2c(cc1)cccc2)O
• Canonical SMILES: O=C(c1ccc2c(c1O)cccc2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H17N3O2/c22-17-13-6-2-1-5-12(13)8-9-14(17)18(23)20-16-11-19-15-7-3-4-10-21(15)16/h1-2,5-6,8-9,11,22H,3-4,7,10H2,(H,20,23)
• InChIKey: HCTVFWKMPBWLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}naphthalene-2-carboxamide
• IUPAC传统名: 1-hydroxy-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}naphthalene-2-carboxamide
• 别名: 1-hydroxy-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-naphthamide

理论计算性质

JChem

• Acid pKa: 7.5529847
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.071969
• LogD (pH = 7.4): 2.4729946
• Log P: 2.5609043
• 摩尔折射率: 89.0644 cm^3
• 极化性: 34.346245 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 3.69
• LOG S: -4.01
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2