2-methoxy-3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine

• ChemBase编号: 856392
• 分子式: C23H19N3O3
• 平均质量: 385.41526
• 单一同位素质量: 385.14264148
• SMILES: c12c(noc2CCN(C(=O)c2c(nccc2)OC)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C23H19N3O3/c1-28-22-18(10-5-12-24-22)23(27)26-13-11-20-19(14-26)21(25-29-20)17-9-4-7-15-6-2-3-8-16(15)17/h2-10,12H,11,13-14H2,1H3
• InChIKey: VKGKNQQGYWBZQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 2-methoxy-3-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 5-[(2-methoxy-3-pyridinyl)carbonyl]-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): 3.3330474
• LogD (pH = 7.4): 3.3331103
• Log P: 3.3331113
• 摩尔折射率: 110.1161 cm^3
• 极化性: 43.62973 Å^3
• 极化表面积: 68.46 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: 3.77
• LOG S: -4.92
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2