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

• ChemBase编号: 708767
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H23N3O4/c1-13-9-17(27-22-13)10-15-11-26-12-18(15)21-20(25)14-4-6-16(7-5-14)23-8-2-3-19(23)24/h4-7,9,15,18H,2-3,8,10-12H2,1H3,(H,21,25)/t15-,18+/m1/s1
• InChIKey: RZKXWISIUSPCEV-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]-4-(2-oxopyrrolidin-1-yl)benzamide
• IUPAC传统名: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-(2-oxopyrrolidin-1-yl)benzamide
• 别名: N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-(2-oxopyrrolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.919752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59526783
• LogD (pH = 7.4): 0.59527326
• Log P: 0.5952734
• 摩尔折射率: 99.6948 cm^3
• 极化性: 37.55454 Å^3
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5