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

• ChemBase编号: 684510
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(CC1CN(CC1)CC)C
• Canonical SMILES: CCN1CCC(C1)CN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O5/c1-3-23-7-6-14(10-23)9-22(2)20(24)16-11-26-19(21-16)12-25-15-4-5-17-18(8-15)28-13-27-17/h4-5,8,11,14H,3,6-7,9-10,12-13H2,1-2H3
• InChIKey: FPJYWCFOWJRFMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-[(1-ethylpyrrolidin-3-yl)methyl]-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): -1.9667045
• LogD (pH = 7.4): -0.45048827
• Log P: 1.3033847
• 摩尔折射率: 101.7548 cm^3
• 极化性: 39.313545 Å^3
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.46
• LOG S: -2.42
• 极化表面积: 77.27 Å^2
• 可自由旋转的化学键: 7