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

• ChemBase编号: 584234
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: c12c(noc2CCN(C(=O)c2c(onc2C)C)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C19H19N3O4/c1-11-17(12(2)25-20-11)19(23)22-8-7-16-15(10-22)18(21-26-16)13-5-4-6-14(9-13)24-3/h4-6,9H,7-8,10H2,1-3H3
• InChIKey: FHEBLTWMGYELKA-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]-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3,5-dimethyl-1,2-oxazole
• 别名: 5-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-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): 1.6623167
• LogD (pH = 7.4): 1.6623261
• Log P: 1.6623262
• 摩尔折射率: 96.6925 cm^3
• 极化性: 36.53459 Å^3
• 极化表面积: 81.6 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: 1.99
• LOG S: -3.55
• 极化表面积: 81.6 Å^2
• 可自由旋转的化学键: 2