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

• ChemBase编号: 461539
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC1N(CCC1)C)C
• Canonical SMILES: CN1CCCC1CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C19H23N3O5/c1-21-7-3-4-13(21)9-22(2)19(23)15-10-25-18(20-15)11-24-14-5-6-16-17(8-14)27-12-26-16/h5-6,8,10,13H,3-4,7,9,11-12H2,1-2H3
• InChIKey: LXJVUENLTNZXEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-methyl-N-[(1-methylpyrrolidin-2-yl)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): -1.268312
• LogD (pH = 7.4): 0.5056332
• Log P: 1.3463907
• 摩尔折射率: 96.6672 cm^3
• 极化性: 37.482353 Å^3
• 极化表面积: 77.27 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: -0.06
• LOG S: -3.18
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 6