5-methyl-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 761840
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(noc(c1)C)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: Cc1onc(c1)C(=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H20N4O2/c1-14-11-18(23-26-14)20(25)22-12-16-7-4-9-21-19(16)24-10-8-15-5-2-3-6-17(15)13-24/h2-7,9,11H,8,10,12-13H2,1H3,(H,22,25)
• InChIKey: WJYOXIWEFBCWOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.360822
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3090255
• LogD (pH = 7.4): 2.9494417
• Log P: 2.9711828
• 摩尔折射率: 101.3728 cm^3
• 极化性: 36.905552 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.33
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4