(5S)-5-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one

• ChemBase编号: 633639
• 分子式: C24H23N3O3
• 平均质量: 401.45772
• 单一同位素质量: 401.17394161
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H]1NC(=O)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H23N3O3/c28-21-12-11-19(25-21)24(29)27-14-13-20-18(15-27)23(26-30-20)22(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,19,22H,11-15H2,(H,25,28)/t19-/m0/s1
• InChIKey: ROVNPJYAFIOQBF-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (5S)-5-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one
• IUPAC传统名: (5S)-5-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyrrolidin-2-one
• 别名: (5S)-5-{[3-(diphenylmethyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 10.836298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2134447
• LogD (pH = 7.4): 2.213306
• Log P: 2.2134466
• 摩尔折射率: 113.0384 cm^3
• 极化性: 42.94171 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.42
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4