N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 504517
• 分子式: C23H23N5O2
• 平均质量: 401.46102
• 单一同位素质量: 401.185175
• SMILES: c1(nc(oc1)CN1Cc2c(CC1)cccc2)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1coc(n1)CN1CCc2c(C1)cccc2)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C23H23N5O2/c29-23(24-10-8-19-14-28-11-4-3-7-21(28)25-19)20-16-30-22(26-20)15-27-12-9-17-5-1-2-6-18(17)13-27/h1-7,11,14,16H,8-10,12-13,15H2,(H,24,29)
• InChIKey: BETYINPJVNORIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-(3,4-dihydro-2(1H)-isoquinolinylmethyl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.241676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.622767
• LogD (pH = 7.4): 1.9394047
• Log P: 1.9834901
• 摩尔折射率: 114.8306 cm^3
• 极化性: 43.05841 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -4.56
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 6