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

• ChemBase编号: 375909
• 分子式: C29H31N5O5
• 平均质量: 529.58694
• 单一同位素质量: 529.23251912
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1cc(N(C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)N(C)C)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31N5O5/c1-19-25(32-39-31-19)16-34(4)15-22-12-20(21-9-11-27-28(13-21)38-18-37-27)8-10-26(22)36-17-29(35)30-23-6-5-7-24(14-23)33(2)3/h5-14H,15-18H2,1-4H3,(H,30,35)
• InChIKey: DKFWXQUOLGXNSC-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-[3-(dimethylamino)phenyl]acetamide
• 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-[3-(dimethylamino)phenyl]acetamide
• 别名: 2-[4-(1,3-benzodioxol-5-yl)-2-({methyl[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino}methyl)phenoxy]-N-[3-(dimethylamino)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.548833
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.871953
• LogD (pH = 7.4): 3.5534413
• Log P: 3.5739198
• 摩尔折射率: 149.81 cm^3
• 极化性: 57.218662 Å^3
• 极化表面积: 102.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.08
• 极化表面积: 102.19 Å^2
• 可自由旋转的化学键: 9