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

• ChemBase编号: 329480
• 分子式: C23H28N2O3S2
• 平均质量: 444.61002
• 单一同位素质量: 444.15413477
• SMILES: S(=O)(=O)(NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C)c1ccc(cc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNS(=O)(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H28N2O3S2/c1-18-7-9-23(10-8-18)30(26,27)24-14-19(2)28-22-6-4-5-20(13-22)15-25(3)16-21-11-12-29-17-21/h4-13,17,19,24H,14-16H2,1-3H3
• InChIKey: QJQXRSFCMRNLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzene-1-sulfonamide
• IUPAC传统名: 4-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]benzenesulfonamide
• 别名: 4-methyl-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.398232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2485635
• LogD (pH = 7.4): 4.0209317
• Log P: 4.8233104
• 摩尔折射率: 123.3859 cm^3
• 极化性: 48.446297 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.56
• LOG S: -4.74
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 9