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

• ChemBase编号: 407060
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(noc1CCN(C2)CC(=O)N1CCOCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCOCC1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C22H23N3O3/c26-21(25-10-12-27-13-11-25)15-24-9-8-20-19(14-24)22(23-28-20)18-7-3-5-16-4-1-2-6-17(16)18/h1-7H,8-15H2
• InChIKey: BLKYYMLUHJCFPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44711468
• LogD (pH = 7.4): 1.7941729
• Log P: 1.9328209
• 摩尔折射率: 107.3293 cm^3
• 极化性: 43.248375 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.09
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 3