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

• ChemBase编号: 541844
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: c1(C(=O)NCCc2ncccc2)c(NCc2c(ccs2)C)cccc1
• Canonical SMILES: O=C(c1ccccc1NCc1sccc1C)NCCc1ccccn1
• InChI: InChI=1S/C20H21N3OS/c1-15-10-13-25-19(15)14-23-18-8-3-2-7-17(18)20(24)22-12-9-16-6-4-5-11-21-16/h2-8,10-11,13,23H,9,12,14H2,1H3,(H,22,24)
• InChIKey: WCVXKXQKXIDIHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.34835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1023426
• LogD (pH = 7.4): 4.145816
• Log P: 4.1464014
• 摩尔折射率: 103.4035 cm^3
• 极化性: 38.51907 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: 3.25
• LOG S: -3.24
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7