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

• ChemBase编号: 717182
• 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)c(onc1C)C
• Canonical SMILES: O=C(c1ccccn1)Nc1ccc2c(c1)CN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H20N4O3/c1-13-19(14(2)28-24-13)21(27)25-10-8-15-6-7-17(11-16(15)12-25)23-20(26)18-5-3-4-9-22-18/h3-7,9,11H,8,10,12H2,1-2H3,(H,23,26)
• InChIKey: SFBALBVGDULNNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.674949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9911261
• LogD (pH = 7.4): 1.9911371
• Log P: 1.9911394
• 摩尔折射率: 107.0398 cm^3
• 极化性: 38.80168 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.31
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 3