2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(dimethylamino)butan-2-yl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 834847
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NC(CN(C)C)CC
• Canonical SMILES: CCC(NC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CN(C)C
• InChI: InChI=1S/C18H23N3O5/c1-4-12(8-21(2)3)19-18(22)14-9-24-17(20-14)10-23-13-5-6-15-16(7-13)26-11-25-15/h5-7,9,12H,4,8,10-11H2,1-3H3,(H,19,22)
• InChIKey: XPRPVWGRJYRQEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(dimethylamino)butan-2-yl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[1-(dimethylamino)butan-2-yl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-{1-[(dimethylamino)methyl]propyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.320993
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4329807
• LogD (pH = 7.4): 0.27071196
• Log P: 1.5962476
• 摩尔折射率: 93.5021 cm^3
• 极化性: 36.36625 Å^3
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.58
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 8