2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(pyridin-3-ylformamido)ethyl]benzamide

• ChemBase编号: 754430
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(C(=O)NCCNC(=O)c2cnccc2)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C21H22N4O2S/c1-15-8-12-28-19(15)14-25-18-7-3-2-6-17(18)21(27)24-11-10-23-20(26)16-5-4-9-22-13-16/h2-9,12-13,25H,10-11,14H2,1H3,(H,23,26)(H,24,27)
• InChIKey: ZHVOJVOUSYZBRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• IUPAC传统名: 2-{[(3-methylthiophen-2-yl)methyl]amino}-N-[2-(pyridin-3-ylformamido)ethyl]benzamide
• 别名: N-{2-[(2-{[(3-methyl-2-thienyl)methyl]amino}benzoyl)amino]ethyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.816511
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9743178
• LogD (pH = 7.4): 2.9794154
• Log P: 2.979481
• 摩尔折射率: 112.6778 cm^3
• 极化性: 41.370094 Å^3
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.0
• LOG S: -4.64
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 8