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

• ChemBase编号: 349380
• 分子式: C26H32N4O5
• 平均质量: 480.55608
• 单一同位素质量: 480.23727014
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)N(CCCC)C)C
• Canonical SMILES: CCCCN(C(=O)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C26H32N4O5/c1-5-6-11-30(4)26(31)16-32-23-9-7-19(20-8-10-24-25(13-20)34-17-33-24)12-21(23)14-29(3)15-22-18(2)27-35-28-22/h7-10,12-13H,5-6,11,14-17H2,1-4H3
• InChIKey: CHTNEMPEQGUDFD-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-butyl-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-butyl-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-butyl-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 16.617378
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3171144
• LogD (pH = 7.4): 2.9757068
• Log P: 2.9958825
• 摩尔折射率: 132.5933 cm^3
• 极化性: 52.022747 Å^3
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.75
• LOG S: -2.78
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 9