N-[(4-fluorophenyl)methyl]-3-(3-hydroxyquinoxalin-2-yl)-N-(prop-2-en-1-yl)propanamide

• ChemBase编号: 404904
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N(Cc1ccc(F)cc1)CC=C)O
• Canonical SMILES: C=CCN(C(=O)CCc1nc2ccccc2nc1O)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H20FN3O2/c1-2-13-25(14-15-7-9-16(22)10-8-15)20(26)12-11-19-21(27)24-18-6-4-3-5-17(18)23-19/h2-10H,1,11-14H2,(H,24,27)
• InChIKey: STBKXHQIJQNAAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-(3-hydroxyquinoxalin-2-yl)-N-(prop-2-en-1-yl)propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-(3-hydroxyquinoxalin-2-yl)-N-(prop-2-en-1-yl)propanamide
• 别名: N-allyl-N-(4-fluorobenzyl)-3-(3-hydroxyquinoxalin-2-yl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.039274
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7850232
• LogD (pH = 7.4): 3.7849393
• Log P: 3.785038
• 摩尔折射率: 100.8369 cm^3
• 极化性: 39.757442 Å^3
• 极化表面积: 66.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 3.69
• LOG S: -5.02
• 极化表面积: 66.32 Å^2