2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole

• ChemBase编号: 468417
• 分子式: C19H20N2O5
• 平均质量: 356.3725
• 单一同位素质量: 356.13722175
• SMILES: c1(C(=O)N2C(C=CC2)CCC)nc(oc1)COc1cc2c(OCO2)cc1
• Canonical SMILES: CCCC1C=CCN1C(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H20N2O5/c1-2-4-13-5-3-8-21(13)19(22)15-10-24-18(20-15)11-23-14-6-7-16-17(9-14)26-12-25-16/h3,5-7,9-10,13H,2,4,8,11-12H2,1H3
• InChIKey: IMMKPMCCDOXZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(2-propyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-1,3-oxazole
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-4-(2-propyl-2,5-dihydropyrrole-1-carbonyl)-1,3-oxazole
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-4-[(2-propyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-1,3-oxazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6015384
• LogD (pH = 7.4): 2.6015384
• Log P: 2.6015384
• 摩尔折射率: 93.3303 cm^3
• 极化性: 35.70499 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: 6
• 质子供体: 0
• Log P: 1.31
• LOG S: -2.92
• 极化表面积: 74.03 Å^2
• 可自由旋转的化学键: 6