3-chloro-N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-2-methylbenzene-1-sulfonamide

• ChemBase编号: 546514
• 分子式: C28H34ClN3O4S
• 平均质量: 544.10526
• 单一同位素质量: 543.19585526
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)NCCOc1c(ccc(c1)CN1CCN(c2c(C)cccc2)CC1)OC
• Canonical SMILES: COc1ccc(cc1OCCNS(=O)(=O)c1cccc(c1C)Cl)CN1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H34ClN3O4S/c1-21-7-4-5-9-25(21)32-16-14-31(15-17-32)20-23-11-12-26(35-3)27(19-23)36-18-13-30-37(33,34)28-10-6-8-24(29)22(28)2/h4-12,19,30H,13-18,20H2,1-3H3
• InChIKey: JTUUYQVRHRLRFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-2-methylbenzene-1-sulfonamide
• IUPAC传统名: 3-chloro-N-[2-(2-methoxy-5-{[4-(2-methylphenyl)piperazin-1-yl]methyl}phenoxy)ethyl]-2-methylbenzenesulfonamide
• 别名: 3-chloro-N-[2-(2-methoxy-5-{[4-(2-methylphenyl)-1-piperazinyl]methyl}phenoxy)ethyl]-2-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.703867
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.708275
• LogD (pH = 7.4): 5.298718
• Log P: 5.599855
• 摩尔折射率: 150.1065 cm^3
• 极化性: 58.211414 Å^3
• 极化表面积: 71.11 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: 6
• 质子供体: 1
• Log P: 5.82
• LOG S: -5.83
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8