N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase编号: 518703
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C1(N(Cc2ccccc2)C)(Cc2c(C1)cccc2)CNC(=O)Cc1nonc1C
• Canonical SMILES: O=C(Cc1nonc1C)NCC1(Cc2c(C1)cccc2)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H26N4O2/c1-17-21(26-29-25-17)12-22(28)24-16-23(13-19-10-6-7-11-20(19)14-23)27(2)15-18-8-4-3-5-9-18/h3-11H,12-16H2,1-2H3,(H,24,28)
• InChIKey: IFZXMBSXCRLEDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• 别名: N-({2-[benzyl(methyl)amino]-2,3-dihydro-1H-inden-2-yl}methyl)-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.254948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29732734
• LogD (pH = 7.4): 1.2866752
• Log P: 2.9134696
• 摩尔折射率: 113.5433 cm^3
• 极化性: 43.122284 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.03
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7