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

• ChemBase编号: 585541
• 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(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C18H23N3O5/c1-20(2)7-4-8-21(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: YWHDGLDORILLDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[3-(dimethylamino)propyl]-N-methyl-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): -2.3829367
• LogD (pH = 7.4): -0.9514952
• Log P: 0.940786
• 摩尔折射率: 94.3214 cm^3
• 极化性: 36.366158 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: -0.13
• LOG S: -3.03
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 8