5-hydroxy-4-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-4H-pyran-2-carboxamide

• ChemBase编号: 554879
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1c(occ(c1=O)O)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1occ(c(=O)c1)O)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C18H20N2O4/c21-15-11-17(24-12-16(15)22)18(23)19-8-4-10-20-9-3-6-13-5-1-2-7-14(13)20/h1-2,5,7,11-12,22H,3-4,6,8-10H2,(H,19,23)
• InChIKey: WIHZWXWHGXXJTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-4-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-4H-pyran-2-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-hydroxy-4-oxopyran-2-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-5-hydroxy-4-oxo-4H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.221802
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5514586
• LogD (pH = 7.4): 1.8310963
• Log P: 1.8428968
• 摩尔折射率: 93.2207 cm^3
• 极化性: 34.163906 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.5
• 极化表面积: 82.78 Å^2
• 可自由旋转的化学键: 5