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

• ChemBase编号: 391087
• 分子式: C19H16FN3O
• 平均质量: 321.3482432
• 单一同位素质量: 321.12774037
• SMILES: N1(C(=O)c2c3nccnc3ccc2)C(c2c(CC1)ccc(c2)F)C
• Canonical SMILES: Fc1ccc2c(c1)C(C)N(CC2)C(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C19H16FN3O/c1-12-16-11-14(20)6-5-13(16)7-10-23(12)19(24)15-3-2-4-17-18(15)22-9-8-21-17/h2-6,8-9,11-12H,7,10H2,1H3
• InChIKey: NVEZFMQGAWOPPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9207058
• LogD (pH = 7.4): 2.9207094
• Log P: 2.9207094
• 摩尔折射率: 88.8796 cm^3
• 极化性: 34.765694 Å^3
• 极化表面积: 46.09 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: 1.18
• LOG S: -2.55
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 1