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

• ChemBase编号: 687460
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: c12c(noc2CCN(C1)C(=O)CN1CCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CN1CCCC1
• InChI: InChI=1S/C22H23N3O2/c26-21(15-24-11-3-4-12-24)25-13-10-20-19(14-25)22(23-27-20)18-9-5-7-16-6-1-2-8-17(16)18/h1-2,5-9H,3-4,10-15H2
• InChIKey: HMTWEUYXPSNUKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrrolidin-1-yl)ethanone
• 别名: 3-(1-naphthyl)-5-(pyrrolidin-1-ylacetyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29461503
• LogD (pH = 7.4): 2.0219274
• Log P: 2.557119
• 摩尔折射率: 105.7958 cm^3
• 极化性: 42.665592 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -4.44
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3