N-[2-(1H-imidazol-4-yl)ethyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 561117
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(C(=O)NCCc2nc[nH]c2)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)NCCc1c[nH]cn1
• InChI: InChI=1S/C18H20N4OS/c1-13-7-9-24-17(13)11-21-16-5-3-2-4-15(16)18(23)20-8-6-14-10-19-12-22-14/h2-5,7,9-10,12,21H,6,8,11H2,1H3,(H,19,22)(H,20,23)
• InChIKey: DEGMJEZQVSPMLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-2-{[(3-methyl-2-thienyl)methyl]amino}benzamide

理论计算性质

JChem

• Acid pKa: 13.099478
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4564435
• LogD (pH = 7.4): 3.1935766
• Log P: 3.2456038
• 摩尔折射率: 98.5152 cm^3
• 极化性: 36.238396 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.58
• LOG S: -3.88
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7