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

• ChemBase编号: 853645
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c12c(noc1CCN(C2)c1cc(C(=O)N)ccn1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H18N4O3/c1-25-14-4-2-3-12(9-14)18-15-11-23(8-6-16(15)26-22-18)17-10-13(19(20)24)5-7-21-17/h2-5,7,9-10H,6,8,11H2,1H3,(H2,20,24)
• InChIKey: ZYEFRUVVTVFVBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]pyridine-4-carboxamide
• 别名: 2-[3-(3-methoxyphenyl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.8504095
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9440061
• LogD (pH = 7.4): 2.0035083
• Log P: 2.004326
• 摩尔折射率: 98.3011 cm^3
• 极化性: 37.16539 Å^3
• 极化表面积: 94.48 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: 5
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.73
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4