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

• ChemBase编号: 447605
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c12c(noc2CCN(C(=O)c2ncc(nc2)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C19H18N4O3/c1-12-9-21-16(10-20-12)19(24)23-7-6-17-15(11-23)18(22-26-17)13-4-3-5-14(8-13)25-2/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: YIQPJXPQRXVJSB-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]pyridine-5-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-5-methylpyrazine
• 别名: 3-(3-methoxyphenyl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0487233
• LogD (pH = 7.4): 1.048725
• Log P: 1.048725
• 摩尔折射率: 95.415 cm^3
• 极化性: 36.984222 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.03
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 2