N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase编号: 531876
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NC[C@H]1[C@H]2C=C[C@H](C2)C1)O
• Canonical SMILES: O=C(CCc1nc2ccccc2nc1O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H21N3O2/c23-18(20-11-14-10-12-5-6-13(14)9-12)8-7-17-19(24)22-16-4-2-1-3-15(16)21-17/h1-6,12-14H,7-11H2,(H,20,23)(H,22,24)/t12-,13+,14+/m1/s1
• InChIKey: LENMPHYSMROVMX-RDBSUJKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC传统名: N-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• 别名: N-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylmethyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.039261
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3810275
• LogD (pH = 7.4): 2.3809438
• Log P: 2.3810422
• 摩尔折射率: 91.5041 cm^3
• 极化性: 36.430744 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -3.96
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5