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

• ChemBase编号: 558578
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: c1(c(ccs1)C)CNc1cc(C(=O)NCc2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)NCc1sccc1C)NCc1cccnc1
• InChI: InChI=1S/C19H19N3OS/c1-14-7-9-24-18(14)13-21-17-6-2-5-16(10-17)19(23)22-12-15-4-3-8-20-11-15/h2-11,21H,12-13H2,1H3,(H,22,23)
• InChIKey: JWAFSDIXDSMMPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.02267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1045547
• LogD (pH = 7.4): 3.1768928
• Log P: 3.1779168
• 摩尔折射率: 99.2263 cm^3
• 极化性: 36.673878 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 2.72
• LOG S: -2.68
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 6