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

• ChemBase编号: 501028
• 分子式: C21H27N3O5
• 平均质量: 401.45618
• 单一同位素质量: 401.19507098
• SMILES: c1(nc(oc1)COc1cc2c(OCO2)cc1)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CN(C1(CCCCC1)CNC(=O)c1coc(n1)COc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C21H27N3O5/c1-24(2)21(8-4-3-5-9-21)13-22-20(25)16-11-27-19(23-16)12-26-15-6-7-17-18(10-15)29-14-28-17/h6-7,10-11H,3-5,8-9,12-14H2,1-2H3,(H,22,25)
• InChIKey: WRLHYQZKNXTHRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.195055
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9975689
• LogD (pH = 7.4): 0.30932906
• Log P: 2.3801894
• 摩尔折射率: 105.4631 cm^3
• 极化性: 41.14603 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: 3.39
• LOG S: -2.86
• 极化表面积: 86.06 Å^2
• 可自由旋转的化学键: 6