{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 506368
• 分子式: C17H19ClN4OS
• 平均质量: 362.87696
• 单一同位素质量: 362.09680993
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)c1ccc(cc1)Cl)C)C
• Canonical SMILES: CN(C(c1nc(sc1C)C)C)Cc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H19ClN4OS/c1-10(16-11(2)24-12(3)19-16)22(4)9-15-20-17(21-23-15)13-5-7-14(18)8-6-13/h5-8,10H,9H2,1-4H3
• InChIKey: XBRAESBIXMAYPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1989894
• LogD (pH = 7.4): 4.675365
• Log P: 4.6865606
• 摩尔折射率: 108.0494 cm^3
• 极化性: 37.379944 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.86
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 5