1-methyl-6-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 699179
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C19H23N3O2/c1-21-14-16(9-10-18(21)23)19(24)20-11-5-13-22-12-4-7-15-6-2-3-8-17(15)22/h2-3,6,8-10,14H,4-5,7,11-13H2,1H3,(H,20,24)
• InChIKey: MXBWCKXIQDXSIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methyl-6-oxopyridine-3-carboxamide
• 别名: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.761416
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2552043
• LogD (pH = 7.4): 1.5413088
• Log P: 1.5465069
• 摩尔折射率: 96.9537 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.77
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5