3-chloro-2-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzene-1-sulfonamide

• ChemBase编号: 782092
• 分子式: C23H27ClN2O3S2
• 平均质量: 479.05508
• 单一同位素质量: 478.11516241
• SMILES: S(=O)(=O)(c1c(c(Cl)ccc1)C)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNS(=O)(=O)c1cccc(c1C)Cl)C
• InChI: InChI=1S/C23H27ClN2O3S2/c1-17(13-25-31(27,28)23-9-5-8-22(24)18(23)2)29-21-7-4-6-19(12-21)14-26(3)15-20-10-11-30-16-20/h4-12,16-17,25H,13-15H2,1-3H3
• InChIKey: YJTMRSDFOIGPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-2-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzene-1-sulfonamide
• IUPAC传统名: 3-chloro-2-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzenesulfonamide
• 别名: 3-chloro-2-methyl-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.712313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8529584
• LogD (pH = 7.4): 4.623863
• Log P: 5.3040013
• 摩尔折射率: 128.1907 cm^3
• 极化性: 50.32741 Å^3
• 极化表面积: 58.64 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: 5
• 质子供体: 1
• Log P: 5.58
• LOG S: -4.75
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9