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

• ChemBase编号: 761074
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1ccncc1)c1c2c(ccc1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1cccc2c1cccc2)CCc1ccncc1
• InChI: InChI=1S/C24H21N3O2/c28-23(9-8-17-10-13-25-14-11-17)27-15-12-22-21(16-27)24(26-29-22)20-7-3-5-18-4-1-2-6-19(18)20/h1-7,10-11,13-14H,8-9,12,15-16H2
• InChIKey: SFJKASDHJOUTFH-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]-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(pyridin-4-yl)propan-1-one
• 别名: 3-(1-naphthyl)-5-[3-(4-pyridinyl)propanoyl]-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): 3.204493
• LogD (pH = 7.4): 3.319318
• Log P: 3.321059
• 摩尔折射率: 111.9918 cm^3
• 极化性: 45.045624 Å^3
• 极化表面积: 59.23 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: 2.26
• LOG S: -4.58
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4