2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-cyclohexyl-N-methylacetamide

• ChemBase编号: 343090
• 分子式: C28H34N4O5
• 平均质量: 506.59336
• 单一同位素质量: 506.25292021
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(C1CCCCC1)C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)N(C1CCCCC1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H34N4O5/c1-19-24(30-37-29-19)16-31(2)15-22-13-20(21-10-12-26-27(14-21)36-18-35-26)9-11-25(22)34-17-28(33)32(3)23-7-5-4-6-8-23/h9-14,23H,4-8,15-18H2,1-3H3
• InChIKey: WIPGOZIBJVWUOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-cyclohexyl-N-methylacetamide
• IUPAC传统名: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-cyclohexyl-N-methylacetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-cyclohexyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.58625
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.792486
• LogD (pH = 7.4): 3.4510784
• Log P: 3.4712539
• 摩尔折射率: 139.7339 cm^3
• 极化性: 54.976803 Å^3
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 4.2
• LOG S: -3.23
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 9