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

• ChemBase编号: 831711
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c1(nc(sc1)C)C(=O)NCCOc1ccc(CN(Cc2c3c(ccc2)cccc3)C)cc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1csc(n1)C
• InChI: InChI=1S/C26H27N3O2S/c1-19-28-25(18-32-19)26(30)27-14-15-31-23-12-10-20(11-13-23)16-29(2)17-22-8-5-7-21-6-3-4-9-24(21)22/h3-13,18H,14-17H2,1-2H3,(H,27,30)
• InChIKey: REJQPVQZWYQVPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.616217
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2863566
• LogD (pH = 7.4): 2.8524969
• Log P: 4.514666
• 摩尔折射率: 129.4679 cm^3
• 极化性: 50.820454 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: 5.18
• LOG S: -5.64
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9