N,4-dimethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 371398
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(C(=O)N2CCN(CC2)CCOc2ccccc2)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C18H24N4O2S/c1-14-16(25-18(19-2)20-14)17(23)22-10-8-21(9-11-22)12-13-24-15-6-4-3-5-7-15/h3-7H,8-13H2,1-2H3,(H,19,20)
• InChIKey: CBTUQOHKZHRBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,4-dimethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• IUPAC传统名: N,4-dimethyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-1,3-thiazol-2-amine
• 别名: N,4-dimethyl-5-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 15.839396
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0295829
• LogD (pH = 7.4): 1.8129545
• Log P: 1.8420379
• 摩尔折射率: 100.7832 cm^3
• 极化性: 37.823833 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.67
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6