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

• ChemBase编号: 586740
• 分子式: C27H24F2N4O5
• 平均质量: 522.5000664
• 单一同位素质量: 522.17147633
• SMILES: c1(nonc1C)CN(Cc1cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1cc(c(cc1)F)F)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)F)F)COc1ccc(cc1CN(Cc1nonc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H24F2N4O5/c1-16-23(32-38-31-16)13-33(2)12-19-9-17(18-4-8-25-26(10-18)37-15-36-25)3-7-24(19)35-14-27(34)30-20-5-6-21(28)22(29)11-20/h3-11H,12-15H2,1-2H3,(H,30,34)
• InChIKey: QEVPDTBWNUCIMD-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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.467132
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0725136
• LogD (pH = 7.4): 3.7311006
• Log P: 3.7512796
• 摩尔折射率: 135.8142 cm^3
• 极化性: 51.780865 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

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.14
• LOG S: -4.98
• 极化表面积: 98.95 Å^2
• 可自由旋转的化学键: 9