2-methyl-N-[2-(3-{[methyl(thiophen-2-ylmethyl)amino]methyl}phenoxy)propyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 442910
• 分子式: C21H25N3O2S2
• 平均质量: 415.5721
• 单一同位素质量: 415.13881906
• SMILES: c1(nc(sc1)C)C(=O)NCC(Oc1cc(CN(Cc2sccc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC(CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C21H25N3O2S2/c1-15(11-22-21(25)20-14-28-16(2)23-20)26-18-7-4-6-17(10-18)12-24(3)13-19-8-5-9-27-19/h4-10,14-15H,11-13H2,1-3H3,(H,22,25)
• InChIKey: GXAWNUYLNQUSKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.61232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0909512
• LogD (pH = 7.4): 2.8590653
• Log P: 3.854646
• 摩尔折射率: 114.3264 cm^3
• 极化性: 43.808205 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.61
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9