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

• ChemBase编号: 514587
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(noc2CCN(C1)C(=O)[C@H]1NC(=O)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C1CC[C@H](N1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c25-19-9-8-17(22-19)21(26)24-11-10-18-16(12-24)20(23-27-18)15-7-3-5-13-4-1-2-6-14(13)15/h1-7,17H,8-12H2,(H,22,25)/t17-/m0/s1
• InChIKey: KUUJVHPHCPVCCL-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.154854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5934979
• LogD (pH = 7.4): 1.5934312
• Log P: 1.593499
• 摩尔折射率: 100.2699 cm^3
• 极化性: 40.460655 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2
• 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: -2.33
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 2