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

• ChemBase编号: 385055
• 分子式: C28H28N4O5
• 平均质量: 500.54572
• 单一同位素质量: 500.20597002
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1cc(ccc1)C)C
• Canonical SMILES: CN(Cc1nonc1C)Cc1cc(ccc1OCC(=O)Nc1cccc(c1)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H28N4O5/c1-18-5-4-6-23(11-18)29-28(33)16-34-25-9-7-20(21-8-10-26-27(13-21)36-17-35-26)12-22(25)14-32(3)15-24-19(2)30-37-31-24/h4-13H,14-17H2,1-3H3,(H,29,33)
• InChIKey: VZLXZMPXWKRDDU-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-methylphenyl)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-methylphenyl)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-methylphenyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 4.09
• LOG S: -4.85
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 8
• 质子供体: 1

JChem

• 摩尔折射率: 140.4226 cm^3
• 极化性: 54.159344 Å^3
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 12.582849
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3005311
• LogD (pH = 7.4): 3.959119
• Log P: 3.9792972