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

• ChemBase编号: 717035
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c12c(noc2CCN(C1)C(C(=O)N1CCCC1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)C)N1CCCC1
• InChI: InChI=1S/C23H25N3O2/c1-16(23(27)25-12-4-5-13-25)26-14-11-21-20(15-26)22(24-28-21)19-10-6-8-17-7-2-3-9-18(17)19/h2-3,6-10,16H,4-5,11-15H2,1H3
• InChIKey: JUXDORRIGYCAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(1-methyl-2-oxo-2-pyrrolidin-1-ylethyl)-3-(1-naphthyl)-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): 1.2781807
• LogD (pH = 7.4): 2.8486717
• Log P: 3.125883
• 摩尔折射率: 110.2897 cm^3
• 极化性: 44.431927 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: 3.35
• LOG S: -4.8
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3