3,5-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide

• ChemBase编号: 658077
• 分子式: C21H27N3O4S2
• 平均质量: 449.58678
• 单一同位素质量: 449.14429836
• SMILES: S(=O)(=O)(c1c(onc1C)C)NCC(Oc1cc(CN(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN(Cc1ccsc1)C)CNS(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C21H27N3O4S2/c1-15(11-22-30(25,26)21-16(2)23-28-17(21)3)27-20-7-5-6-18(10-20)12-24(4)13-19-8-9-29-14-19/h5-10,14-15,22H,11-13H2,1-4H3
• InChIKey: UTEXDPBWSYUYLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,2-oxazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-[2-(3-{[methyl(3-thienylmethyl)amino]methyl}phenoxy)propyl]-4-isoxazolesulfonamide

理论计算性质

JChem

• Acid pKa: 8.555093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.44022724
• LogD (pH = 7.4): 2.1741633
• Log P: 2.5081863
• 摩尔折射率: 119.5279 cm^3
• 极化性: 46.246964 Å^3
• 极化表面积: 84.67 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: 7
• 质子供体: 1
• Log P: 4.15
• LOG S: -3.67
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 9