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

• ChemBase编号: 641876
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cc(NCc2sccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)NCc1cccs1)Cc1nccn1C
• InChI: InChI=1S/C18H20N4OS/c1-21-9-8-19-17(21)13-22(2)18(23)14-5-3-6-15(11-14)20-12-16-7-4-10-24-16/h3-11,20H,12-13H2,1-2H3
• InChIKey: ANYIWWDVBVYGCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.247593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7346536
• LogD (pH = 7.4): 2.266535
• Log P: 2.2842164
• 摩尔折射率: 98.4172 cm^3
• 极化性: 36.239204 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.21
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6