[(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine

• ChemBase编号: 546960
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(n(Cc2nc(on2)CC)ccn1)c1scc(c1)CN(C)C
• Canonical SMILES: CCc1onc(n1)Cn1ccnc1c1scc(c1)CN(C)C
• InChI: InChI=1S/C15H19N5OS/c1-4-14-17-13(18-21-14)9-20-6-5-16-15(20)12-7-11(10-22-12)8-19(2)3/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: JJMHMMDCDYUFON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• IUPAC传统名: [(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]imidazol-2-yl}thiophen-3-yl)methyl]dimethylamine
• 别名: 1-(5-{1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1H-imidazol-2-yl}-3-thienyl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4620123
• LogD (pH = 7.4): 1.4649396
• Log P: 2.549448
• 摩尔折射率: 98.2507 cm^3
• 极化性: 33.20433 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.09
• LOG S: -1.44
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6