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

• ChemBase编号: 770031
• 分子式: C19H17N3O3
• 平均质量: 335.35658
• 单一同位素质量: 335.12699142
• SMILES: c12c(noc2CCN(C1)C(=O)c1ccncc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1ccncc1
• InChI: InChI=1S/C19H17N3O3/c1-24-15-4-2-3-14(11-15)18-16-12-22(10-7-17(16)25-21-18)19(23)13-5-8-20-9-6-13/h2-6,8-9,11H,7,10,12H2,1H3
• InChIKey: AZVRDXMFRIXUBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• IUPAC传统名: 4-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]pyridine
• 别名: 5-isonicotinoyl-3-(3-methoxyphenyl)-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): 1.7463717
• LogD (pH = 7.4): 1.7491415
• Log P: 1.7491769
• 摩尔折射率: 93.3524 cm^3
• 极化性: 36.09843 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: 1.85
• LOG S: -2.68
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 2