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

• ChemBase编号: 861329
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c(C2CC2)ocn1)C(=O)NCc1c(N2Cc3c(CC2)cccc3)nccc1
• Canonical SMILES: O=C(c1ncoc1C1CC1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H22N4O2/c27-22(19-20(16-7-8-16)28-14-25-19)24-12-17-6-3-10-23-21(17)26-11-9-15-4-1-2-5-18(15)13-26/h1-6,10,14,16H,7-9,11-13H2,(H,24,27)
• InChIKey: DZMCUMCSLKLAQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085927
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3101408
• LogD (pH = 7.4): 2.9505613
• Log P: 2.9722981
• 摩尔折射率: 107.8336 cm^3
• 极化性: 39.854668 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: 2.94
• LOG S: -5.84
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5