N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-2-amine

• ChemBase编号: 614484
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: n1c(noc1CN(c1nc(cs1)C)C)c1ccccc1
• Canonical SMILES: Cc1csc(n1)N(Cc1onc(n1)c1ccccc1)C
• InChI: InChI=1S/C14H14N4OS/c1-10-9-20-14(15-10)18(2)8-12-16-13(17-19-12)11-6-4-3-5-7-11/h3-7,9H,8H2,1-2H3
• InChIKey: WTXHGDGEKCJGJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-thiazol-2-amine

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.714981
• LogD (pH = 7.4): 3.7163117
• Log P: 3.7163286
• 摩尔折射率: 89.7266 cm^3
• 极化性: 29.664871 Å^3
• 极化表面积: 55.05 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.17
• 极化表面积: 55.05 Å^2