N-[2-(pyridin-4-yl)ethyl]-2-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 594026
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(C(=O)NCCc2ccncc2)c(NCc2sccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1cccs1)NCCc1ccncc1
• InChI: InChI=1S/C19H19N3OS/c23-19(21-12-9-15-7-10-20-11-8-15)17-5-1-2-6-18(17)22-14-16-4-3-13-24-16/h1-8,10-11,13,22H,9,12,14H2,(H,21,23)
• InChIKey: KPOHMLPSPJCDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-4-yl)ethyl]-2-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[2-(pyridin-4-yl)ethyl]-2-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-(2-pyridin-4-ylethyl)-2-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.349156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4867983
• LogD (pH = 7.4): 3.6014197
• Log P: 3.6031568
• 摩尔折射率: 98.9401 cm^3
• 极化性: 36.76069 Å^3
• 极化表面积: 54.02 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: 2.8
• LOG S: -2.75
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7