N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(3-methoxyphenyl)sulfanyl]acetamide

• ChemBase编号: 725062
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(c(CNC(=O)CSc2cc(OC)ccc2)cccn1)N(C)C
• Canonical SMILES: COc1cccc(c1)SCC(=O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C17H21N3O2S/c1-20(2)17-13(6-5-9-18-17)11-19-16(21)12-23-15-8-4-7-14(10-15)22-3/h4-10H,11-12H2,1-3H3,(H,19,21)
• InChIKey: LZQGZQTYMSKSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(3-methoxyphenyl)sulfanyl]acetamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(3-methoxyphenyl)sulfanyl]acetamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-[(3-methoxyphenyl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.0307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4905242
• LogD (pH = 7.4): 2.2080004
• Log P: 2.2364767
• 摩尔折射率: 95.429 cm^3
• 极化性: 36.13843 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.47
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7