2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide

• ChemBase编号: 704040
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: n1(c(=O)cccc1)CC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(Cn1ccccc1=O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c23-18(15-22-12-4-3-10-19(22)24)20-11-6-14-21-13-5-8-16-7-1-2-9-17(16)21/h1-4,7,9-10,12H,5-6,8,11,13-15H2,(H,20,23)
• InChIKey: KSMNTXMROQIOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-1,2-dihydropyridin-1-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]acetamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.643993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2981277
• LogD (pH = 7.4): 1.5842379
• Log P: 1.5894364
• 摩尔折射率: 97.0391 cm^3
• 极化性: 35.80674 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.52
• LOG S: -2.87
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6