3-(3-methoxyquinoxalin-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide

• ChemBase编号: 767058
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)OC
• Canonical SMILES: COc1nc2ccccc2nc1CCC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C21H24N4O4/c1-13-9-15(29-25-13)10-14-11-28-12-19(14)23-20(26)8-7-18-21(27-2)24-17-6-4-3-5-16(17)22-18/h3-6,9,14,19H,7-8,10-12H2,1-2H3,(H,23,26)/t14-,19+/m1/s1
• InChIKey: YSZHDHICWLCBJA-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyquinoxalin-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC传统名: 3-(3-methoxyquinoxalin-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• 别名: 3-(3-methoxyquinoxalin-2-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}propanamide

理论计算性质

JChem

• LogD (pH = 7.4): 1.3277626
• Log P: 1.3277628
• 摩尔折射率: 105.2183 cm^3
• 极化性: 41.828644 Å^3
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.791437
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3277524

Provided by Chembridge

• Log P: 1.26
• LOG S: -3.17
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1