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

• ChemBase编号: 838740
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: c1(nc2n(c1)cccc2)C(=O)N(Cc1cc(OCCc2c(F)cccc2)ccc1)CC1OCCC1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N(Cc1cccc(c1)OCCc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C28H28FN3O3/c29-25-11-2-1-8-22(25)13-16-35-23-9-5-7-21(17-23)18-32(19-24-10-6-15-34-24)28(33)26-20-31-14-4-3-12-27(31)30-26/h1-5,7-9,11-12,14,17,20,24H,6,10,13,15-16,18-19H2
• InChIKey: DWQCDDKDBXHFLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-({3-[2-(2-fluorophenyl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)imidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{3-[2-(2-fluorophenyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)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): 4.5801425
• LogD (pH = 7.4): 4.584563
• Log P: 4.5846195
• 摩尔折射率: 133.3507 cm^3
• 极化性: 50.26654 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: 5.07
• LOG S: -6.58
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 9