N-[2-(3-chlorophenyl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 583617
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NCCc1cc(Cl)ccc1)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NCCc1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClN3O2/c20-14-5-3-4-13(12-14)10-11-21-18(24)9-8-17-19(25)23-16-7-2-1-6-15(16)22-17/h1-7,12H,8-11H2,(H,21,24)(H,23,25)
• InChIKey: IQVUZEQSDYUFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-chlorophenyl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[2-(3-chlorophenyl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[2-(3-chlorophenyl)ethyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039194
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5801013
• LogD (pH = 7.4): 3.5800173
• Log P: 3.580116
• 摩尔折射率: 96.1209 cm^3
• 极化性: 38.529327 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.8
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 6