N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 746094
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c2c(c(=O)[nH]c1)cccc2)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1c[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C16H17N3O3/c1-2-10-7-11(22-19-10)8-17-16(21)14-9-18-15(20)13-6-4-3-5-12(13)14/h3-6,9,11H,2,7-8H2,1H3,(H,17,21)(H,18,20)
• InChIKey: KEPRLWKSRMJQOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.588814
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2473196
• LogD (pH = 7.4): 1.252795
• Log P: 1.2528905
• 摩尔折射率: 81.1211 cm^3
• 极化性: 30.754871 Å^3
• 极化表面积: 79.79 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: 2
• Log P: 1.27
• LOG S: -2.47
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 4