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

• ChemBase编号: 556276
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)O
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C20H22N4O4/c1-12-8-14(28-24-12)9-13-10-27-11-18(13)22-19(25)7-6-17-20(26)23-16-5-3-2-4-15(16)21-17/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,22,25)(H,23,26)/t13-,18+/m1/s1
• InChIKey: GDWCFKVDMKOMRI-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• IUPAC传统名: 3-(3-hydroxyquinoxalin-2-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]propanamide
• 别名: 3-(3-hydroxy-2-quinoxalinyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.039187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1818486
• LogD (pH = 7.4): 1.1817702
• Log P: 1.1818688
• 摩尔折射率: 100.736 cm^3
• 极化性: 39.92056 Å^3
• 极化表面积: 110.37 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: 7
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.8
• 极化表面积: 110.37 Å^2
• 可自由旋转的化学键: 6