2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 399271
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(onc1C)C)CC(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(Cc1c(C)noc1C)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-20(16(2)28-25-15)12-21(27)24-13-18-8-5-10-23-22(18)26-11-9-17-6-3-4-7-19(17)14-26/h3-8,10H,9,11-14H2,1-2H3,(H,24,27)
• InChIKey: WBUAQZGEWBPCRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(dimethyl-1,2-oxazol-4-yl)acetamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(3,5-dimethyl-4-isoxazolyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.967046
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0346112
• LogD (pH = 7.4): 2.6751268
• Log P: 2.6968682
• 摩尔折射率: 110.3877 cm^3
• 极化性: 40.707558 Å^3
• 极化表面积: 71.26 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: 2.4
• LOG S: -5.14
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5