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

• ChemBase编号: 859633
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(nc(no1)C)C(N(Cc1ccc(CCC(O)(C)C)cc1)C)C
• Canonical SMILES: CN(C(c1onc(n1)C)C)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C18H27N3O2/c1-13(17-19-14(2)20-23-17)21(5)12-16-8-6-15(7-9-16)10-11-18(3,4)22/h6-9,13,22H,10-12H2,1-5H3
• InChIKey: DMVSMIQRVLGKJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• IUPAC传统名: 2-methyl-4-[4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]amino}methyl)phenyl]butan-2-ol
• 别名: 2-methyl-4-[4-({methyl[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]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): 1.7877573
• LogD (pH = 7.4): 3.0459166
• Log P: 3.1534822
• 摩尔折射率: 93.5036 cm^3
• 极化性: 35.428154 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: 2.55
• LOG S: -2.69
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7