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

• ChemBase编号: 730461
• 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)N(CCN(C)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)CCN(C)C
• InChI: InChI=1S/C18H23N3O5/c1-4-21(8-7-20(2)3)18(22)14-10-24-17(19-14)11-23-13-5-6-15-16(9-13)26-12-25-15/h5-6,9-10H,4,7-8,11-12H2,1-3H3
• InChIKey: UZSGHDBAASVZKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6166509
• LogD (pH = 7.4): 0.13873534
• Log P: 1.2376342
• 摩尔折射率: 94.2046 cm^3
• 极化性: 36.366135 Å^3
• 极化表面积: 77.27 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: 0
• Log P: 0.18
• LOG S: -3.3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8