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

• ChemBase编号: 611648
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c12c(noc1CCN(C2)C(CCC(=O)OC)C)c1cc(OC)ccc1
• Canonical SMILES: COC(=O)CCC(N1CCc2c(C1)c(no2)c1cccc(c1)OC)C
• InChI: InChI=1S/C19H24N2O4/c1-13(7-8-18(22)24-3)21-10-9-17-16(12-21)19(20-25-17)14-5-4-6-15(11-14)23-2/h4-6,11,13H,7-10,12H2,1-3H3
• InChIKey: YYUXHBFGKODZBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08774146
• LogD (pH = 7.4): 1.8366761
• Log P: 2.451907
• 摩尔折射率: 95.2945 cm^3
• 极化性: 37.83329 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.6
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5