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

• ChemBase编号: 598894
• 分子式: C19H22N2O5
• 平均质量: 358.38838
• 单一同位素质量: 358.15287181
• SMILES: c12c(noc1CCN(C2)C(CCC(=O)OC)C)c1cc2c(OCO2)cc1
• Canonical SMILES: COC(=O)CCC(N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H22N2O5/c1-12(3-6-18(22)23-2)21-8-7-15-14(10-21)19(20-26-15)13-4-5-16-17(9-13)25-11-24-16/h4-5,9,12H,3,6-8,10-11H2,1-2H3
• InChIKey: KHUUWXPSSUSHLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.04793093
• LogD (pH = 7.4): 1.6837435
• Log P: 2.2328117
• 摩尔折射率: 94.5982 cm^3
• 极化性: 37.791298 Å^3
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.1
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 5