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

• ChemBase编号: 443954
• 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(Cc2cscc2)C)ccc1)C
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC(CNC(=O)c1csc(n1)C)C
• InChI: InChI=1S/C21H25N3O2S2/c1-15(10-22-21(25)20-14-28-16(2)23-20)26-19-6-4-5-17(9-19)11-24(3)12-18-7-8-27-13-18/h4-9,13-15H,10-12H2,1-3H3,(H,22,25)
• InChIKey: IWVZCEKWSCKVMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-methyl-N-[2-(3-{[methyl(thiophen-3-ylmethyl)amino]methyl}phenoxy)propyl]-1,3-thiazole-4-carboxamide
• 别名: 2-methyl-N-[2-(3-{[methyl(3-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): 1.1473491
• LogD (pH = 7.4): 2.920092
• Log P: 3.7222066
• 摩尔折射率: 114.5423 cm^3
• 极化性: 43.805603 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: -4.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9