2-methoxy-1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethan-1-one

• ChemBase编号: 718965
• 分子式: C22H22N2O4
• 平均质量: 378.42108
• 单一同位素质量: 378.15795719
• SMILES: c12c(noc2CCN(C(=O)C(c2ccccc2)OC)C1)c1cc(OC)ccc1
• Canonical SMILES: COC(C(=O)N1CCc2c(C1)c(no2)c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C22H22N2O4/c1-26-17-10-6-9-16(13-17)20-18-14-24(12-11-19(18)28-23-20)22(25)21(27-2)15-7-4-3-5-8-15/h3-10,13,21H,11-12,14H2,1-2H3
• InChIKey: CVWANOODSADZJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethan-1-one
• IUPAC传统名: 2-methoxy-1-[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-phenylethanone
• 别名: 3-(3-methoxyphenyl)-5-[methoxy(phenyl)acetyl]-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): 2.8749826
• LogD (pH = 7.4): 2.8749828
• Log P: 2.8749828
• 摩尔折射率: 105.6501 cm^3
• 极化性: 41.583668 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.2
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 3