N-cyclopentyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 770411
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N(Cc1sc(cc1)C)C1CCCC1
• Canonical SMILES: COc1cccn(c1=O)CC(=O)N(C1CCCC1)Cc1ccc(s1)C
• InChI: InChI=1S/C19H24N2O3S/c1-14-9-10-16(25-14)12-21(15-6-3-4-7-15)18(22)13-20-11-5-8-17(24-2)19(20)23/h5,8-11,15H,3-4,6-7,12-13H2,1-2H3
• InChIKey: UKXLODDEKJKRSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-cyclopentyl-2-(3-methoxy-2-oxopyridin-1-yl)-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-cyclopentyl-2-(3-methoxy-2-oxopyridin-1(2H)-yl)-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.203028
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.862851
• LogD (pH = 7.4): 2.862851
• Log P: 2.862851
• 摩尔折射率: 100.3328 cm^3
• 极化性: 37.712677 Å^3
• 极化表面积: 49.85 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: 2.67
• LOG S: -4.11
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6