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

• ChemBase编号: 359077
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(C(=O)Nc2c3c(ccc2)CCC3)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)C(=O)Nc1cccc2c1CCC2
• InChI: InChI=1S/C22H24N4O2/c1-15-24-25-21(28-15)14-26(2)13-16-9-11-18(12-10-16)22(27)23-20-8-4-6-17-5-3-7-19(17)20/h4,6,8-12H,3,5,7,13-14H2,1-2H3,(H,23,27)
• InChIKey: KKWVEHGAXIPTST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.362588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.100736
• LogD (pH = 7.4): 2.8870246
• Log P: 2.916357
• 摩尔折射率: 112.3213 cm^3
• 极化性: 41.08554 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6