N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanamide

• ChemBase编号: 356389
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C1(=O)N(Cc2c1cccc2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H23N3O4/c1-13-8-16(27-22-13)9-15-11-26-12-18(15)21-19(24)6-7-23-10-14-4-2-3-5-17(14)20(23)25/h2-5,8,15,18H,6-7,9-12H2,1H3,(H,21,24)/t15-,18+/m1/s1
• InChIKey: OWEVKYNEGAIUAL-QAPCUYQASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.67668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37312138
• LogD (pH = 7.4): 0.37312675
• Log P: 0.37312683
• 摩尔折射率: 99.7748 cm^3
• 极化性: 37.563698 Å^3
• 极化表面积: 84.67 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.77
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 6