N-[(2R,4R,6S)-2-cyclohexyl-6-(quinoxalin-2-yl)oxan-4-yl]acetamide

• ChemBase编号: 484701
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1c([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)cnc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1cnc2c(n1)cccc2)C1CCCCC1
• InChI: InChI=1S/C21H27N3O2/c1-14(25)23-16-11-20(15-7-3-2-4-8-15)26-21(12-16)19-13-22-17-9-5-6-10-18(17)24-19/h5-6,9-10,13,15-16,20-21H,2-4,7-8,11-12H2,1H3,(H,23,25)/t16-,20-,21+/m1/s1
• InChIKey: QYDODFFXQKNOKC-HBGVWJBISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-(quinoxalin-2-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-(quinoxalin-2-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-cyclohexyl-6-quinoxalin-2-yltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.640975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6723387
• LogD (pH = 7.4): 2.6723578
• Log P: 2.672358
• 摩尔折射率: 98.4814 cm^3
• 极化性: 40.44061 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.32
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 3