1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methyl-1,2-dihydroquinoxalin-2-one

• ChemBase编号: 833732
• 分子式: C18H18N2O2
• 平均质量: 294.34772
• 单一同位素质量: 294.13682783
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC[C@@H](c1ccccc1)O
• Canonical SMILES: O[C@H](c1ccccc1)CCn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C18H18N2O2/c1-13-18(22)20(16-10-6-5-9-15(16)19-13)12-11-17(21)14-7-3-2-4-8-14/h2-10,17,21H,11-12H2,1H3/t17-/m0/s1
• InChIKey: CYJGPTCYNLHUMP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methyl-1,2-dihydroquinoxalin-2-one
• IUPAC传统名: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methylquinoxalin-2-one
• 别名: 1-[(3S)-3-hydroxy-3-phenylpropyl]-3-methylquinoxalin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.441896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2471025
• LogD (pH = 7.4): 2.247119
• Log P: 2.2471192
• 摩尔折射率: 87.511 cm^3
• 极化性: 32.76033 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.88
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 4