N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 546557
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1cc(OCCc2sccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N(Cc1cccc(c1)OCCc1cccs1)CC1CCCO1
• InChI: InChI=1S/C26H27N3O3S/c30-26(24-19-28-12-2-1-10-25(28)27-24)29(18-22-8-4-13-31-22)17-20-6-3-7-21(16-20)32-14-11-23-9-5-15-33-23/h1-3,5-7,9-10,12,15-16,19,22H,4,8,11,13-14,17-18H2
• InChIKey: WAFUELDHEKAEAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-({3-[2-(thiophen-2-yl)ethoxy]phenyl}methyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-(tetrahydro-2-furanylmethyl)-N-{3-[2-(2-thienyl)ethoxy]benzyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.350322
• LogD (pH = 7.4): 4.354742
• Log P: 4.354799
• 摩尔折射率: 130.1346 cm^3
• 极化性: 49.25959 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.58
• LOG S: -6.27
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9