N-[2-(1H-imidazol-4-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 832411
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: n1c(c[nH]c1)CCNC(=O)c1cc(NCc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1cccs1)NCCc1c[nH]cn1
• InChI: InChI=1S/C17H18N4OS/c22-17(19-7-6-15-10-18-12-21-15)13-3-1-4-14(9-13)20-11-16-5-2-8-23-16/h1-5,8-10,12,20H,6-7,11H2,(H,18,21)(H,19,22)
• InChIKey: QEAUYJAQMKCHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-3-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-3-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 13.09776
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2922294
• LogD (pH = 7.4): 2.0301452
• Log P: 2.0821824
• 摩尔折射率: 93.474 cm^3
• 极化性: 34.481396 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: 1.73
• LOG S: -3.05
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 7