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

• ChemBase编号: 407260
• 分子式: C18H21N3O5
• 平均质量: 359.37644
• 单一同位素质量: 359.14812079
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H21N3O5/c1-21-5-4-12(8-21)7-19-18(22)14-9-24-17(20-14)10-23-13-2-3-15-16(6-13)26-11-25-15/h2-3,6,9,12H,4-5,7-8,10-11H2,1H3,(H,19,22)
• InChIKey: JGENICBBPSAZNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4266262
• LogD (pH = 7.4): -0.7908708
• Log P: 0.72290057
• 摩尔折射率: 92.1095 cm^3
• 极化性: 35.652622 Å^3
• 极化表面积: 86.06 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: 1
• Log P: 0.35
• LOG S: -3.43
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 6