N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 620796
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: n1(c(=O)cccc1)CC(=O)N(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)Cn1ccccc1=O)Cc1ccccn1
• InChI: InChI=1S/C19H19N3O2S/c1-15-8-9-17(25-15)13-22(12-16-6-2-4-10-20-16)19(24)14-21-11-5-3-7-18(21)23/h2-11H,12-14H2,1H3
• InChIKey: RIMQOVWRKCMDGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-1,2-dihydropyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxopyridin-1-yl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-2-(2-oxopyridin-1(2H)-yl)-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.177402
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2127478
• LogD (pH = 7.4): 2.2301912
• Log P: 2.2304187
• 摩尔折射率: 99.1345 cm^3
• 极化性: 37.219242 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -1.64
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6