N-[2-(5-ethyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide

• ChemBase编号: 720967
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)c2ncccc2)c3)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H20N4O3/c1-2-18-19(23-13-28-18)21(27)25-10-8-14-6-7-16(11-15(14)12-25)24-20(26)17-5-3-4-9-22-17/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,24,26)
• InChIKey: VEFFHOKGVSQNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-ethyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]pyridine-2-carboxamide
• IUPAC传统名: N-[2-(5-ethyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxamide
• 别名: N-{2-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.674945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3454838
• LogD (pH = 7.4): 2.3454857
• Log P: 2.345488
• 摩尔折射率: 105.8677 cm^3
• 极化性: 38.879604 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.4
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4