N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 498799
• 分子式: C25H25N3O2S
• 平均质量: 431.5499
• 单一同位素质量: 431.16674806
• SMILES: c1(C(=O)NCCOc2ccc(CN(Cc3c4c(ccc3)cccc4)C)cc2)scnc1
• Canonical SMILES: CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)OCCNC(=O)c1scnc1
• InChI: InChI=1S/C25H25N3O2S/c1-28(17-21-7-4-6-20-5-2-3-8-23(20)21)16-19-9-11-22(12-10-19)30-14-13-27-25(29)24-15-26-18-31-24/h2-12,15,18H,13-14,16-17H2,1H3,(H,27,29)
• InChIKey: HABIPZWLWQSPKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[2-(4-{[methyl(naphthalen-1-ylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-5-carboxamide
• 别名: N-[2-(4-{[methyl(1-naphthylmethyl)amino]methyl}phenoxy)ethyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.598779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9098822
• LogD (pH = 7.4): 2.4760244
• Log P: 4.1381907
• 摩尔折射率: 125.1833 cm^3
• 极化性: 49.064156 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: 4.33
• LOG S: -5.01
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9