3-{[(2,5-difluorophenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 826543
• 分子式: C15H16F2N2OS
• 平均质量: 310.3621464
• 单一同位素质量: 310.09514058
• SMILES: c1(c(ccc(c1)F)F)CNCCC(=O)NCc1sccc1
• Canonical SMILES: O=C(NCc1cccs1)CCNCc1cc(F)ccc1F
• InChI: InChI=1S/C15H16F2N2OS/c16-12-3-4-14(17)11(8-12)9-18-6-5-15(20)19-10-13-2-1-7-21-13/h1-4,7-8,18H,5-6,9-10H2,(H,19,20)
• InChIKey: TXQNZJKRLGKEON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(2,5-difluorophenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-{[(2,5-difluorophenyl)methyl]amino}-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-[(2,5-difluorobenzyl)amino]-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.966707
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.040433977
• LogD (pH = 7.4): 1.7731777
• Log P: 2.5860825
• 摩尔折射率: 78.7442 cm^3
• 极化性: 29.908146 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 2.72
• LOG S: -3.79
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 7