7-fluoro-1-methyl-2-(5-methyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 742765
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: c1(C(=O)N2C(c3c(CC2)ccc(c3)F)C)ncoc1C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1ncoc1C
• InChI: InChI=1S/C15H15FN2O2/c1-9-13-7-12(16)4-3-11(13)5-6-18(9)15(19)14-10(2)20-8-17-14/h3-4,7-9H,5-6H2,1-2H3
• InChIKey: OGAWXNFIKODSRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-methyl-2-(5-methyl-1,3-oxazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 7-fluoro-1-methyl-2-(5-methyl-1,3-oxazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 7-fluoro-1-methyl-2-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1221797
• LogD (pH = 7.4): 2.1221797
• Log P: 2.1221797
• 摩尔折射率: 72.9743 cm^3
• 极化性: 26.8606 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.25
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 1