1-methyl-2-{2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine

• ChemBase编号: 417295
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: c12c(noc1CCN(C2)CCC1N(CCC1)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CN1CCCC1CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H27N3O/c1-25-13-5-8-18(25)11-14-26-15-12-22-21(16-26)23(24-27-22)20-10-4-7-17-6-2-3-9-19(17)20/h2-4,6-7,9-10,18H,5,8,11-16H2,1H3
• InChIKey: IGUVZIWATROVGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine
• IUPAC传统名: 1-methyl-2-{2-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}pyrrolidine
• 别名: 5-[2-(1-methylpyrrolidin-2-yl)ethyl]-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): -1.6832533
• LogD (pH = 7.4): 0.90712476
• Log P: 3.5770974
• 摩尔折射率: 110.6503 cm^3
• 极化性: 44.825977 Å^3
• 极化表面积: 32.51 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: 0
• Log P: 3.56
• LOG S: -3.87
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4