2-methyl-4-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenyl]butan-2-ol

• ChemBase编号: 503816
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(CCC(O)(C)C)cc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H25N3O2/c1-13-18-19-16(22-13)12-20(4)11-15-7-5-14(6-8-15)9-10-17(2,3)21/h5-8,21H,9-12H2,1-4H3
• InChIKey: AFNQDMDJCNFXSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32964572
• LogD (pH = 7.4): 1.4131243
• Log P: 1.4798183
• 摩尔折射率: 89.1355 cm^3
• 极化性: 33.58767 Å^3
• 极化表面积: 62.39 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: 2.2
• LOG S: -2.28
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7