N-(1-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}cyclohexyl)-3,4-dimethylaniline

• ChemBase编号: 427290
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(onc1CN(C)C)C1(Nc2cc(c(cc2)C)C)CCCCC1
• Canonical SMILES: CN(Cc1noc(n1)C1(CCCCC1)Nc1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H28N4O/c1-14-8-9-16(12-15(14)2)21-19(10-6-5-7-11-19)18-20-17(22-24-18)13-23(3)4/h8-9,12,21H,5-7,10-11,13H2,1-4H3
• InChIKey: BCJUPUVVWXFIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}cyclohexyl)-3,4-dimethylaniline
• IUPAC传统名: N-(1-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}cyclohexyl)-3,4-dimethylaniline
• 别名: (1-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}cyclohexyl)(3,4-dimethylphenyl)amine

理论计算性质

JChem

• Acid pKa: 16.71043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8968842
• LogD (pH = 7.4): 4.363325
• Log P: 4.374114
• 摩尔折射率: 99.9973 cm^3
• 极化性: 37.065655 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.49
• LOG S: -3.57
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 5