2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 510689
• 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)NCC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25N3O5/c1-13(2)23-6-5-14(9-23)8-21-20(24)16-10-26-19(22-16)11-25-15-3-4-17-18(7-15)28-12-27-17/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,21,24)
• InChIKey: SZXLJWBLXGCZJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.214476
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8737537
• LogD (pH = 7.4): -0.54555243
• Log P: 1.4962835
• 摩尔折射率: 101.2769 cm^3
• 极化性: 39.313663 Å^3
• 极化表面积: 86.06 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: 1
• Log P: 1.23
• LOG S: -3.08
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 7