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

• ChemBase编号: 722865
• 分子式: C19H20N4O5
• 平均质量: 384.3859
• 单一同位素质量: 384.14336976
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)N(Cc1n(ccn1)C)CC
• Canonical SMILES: CCN(C(=O)c1coc(n1)COc1ccc2c(c1)OCO2)Cc1nccn1C
• InChI: InChI=1S/C19H20N4O5/c1-3-23(9-17-20-6-7-22(17)2)19(24)14-10-26-18(21-14)11-25-13-4-5-15-16(8-13)28-12-27-15/h4-8,10H,3,9,11-12H2,1-2H3
• InChIKey: GHEFKQDBQNRCDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(1,3-benzodioxol-5-yloxy)methyl]-N-ethyl-N-[(1-methyl-1H-imidazol-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): 0.57326424
• LogD (pH = 7.4): 1.1041753
• Log P: 1.1218352
• 摩尔折射率: 97.9766 cm^3
• 极化性: 37.522804 Å^3
• 极化表面积: 91.85 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: -0.18
• LOG S: -3.16
• 极化表面积: 91.85 Å^2
• 可自由旋转的化学键: 7