{[3-(2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 393373
• 分子式: C24H32N4O4S2
• 平均质量: 504.66528
• 单一同位素质量: 504.18649752
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1CCN(CC1)CCOc1cc(CN(Cc2sccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OCCN1CCN(CC1)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C24H32N4O4S2/c1-19-24(20(2)32-25-19)34(29,30)28-11-9-27(10-12-28)13-14-31-22-7-4-6-21(16-22)17-26(3)18-23-8-5-15-33-23/h4-8,15-16H,9-14,17-18H2,1-3H3
• InChIKey: OQZFNBSOQUBPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-{4-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl}ethoxy)phenyl]methyl}(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: [(3-{2-[4-(dimethyl-1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]ethoxy}phenyl)methyl](methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[3-(2-{4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-1-piperazinyl}ethoxy)phenyl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.35419568
• LogD (pH = 7.4): 1.7867892
• Log P: 2.792026
• 摩尔折射率: 135.84 cm^3
• 极化性: 52.56476 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.97
• LOG S: -1.95
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 9