6-methoxy-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 819419
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: C(=O)(N1Cc2c(CC1)nccc2)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C19H19N3O3/c1-25-13-4-5-17-14(9-13)15(10-18(23)21-17)19(24)22-8-6-16-12(11-22)3-2-7-20-16/h2-5,7,9,15H,6,8,10-11H2,1H3,(H,21,23)
• InChIKey: BMLPUESKORHEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-4-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)-6-methoxy-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.224319
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7757838
• LogD (pH = 7.4): 0.79831856
• Log P: 0.79861426
• 摩尔折射率: 93.6921 cm^3
• 极化性: 35.38191 Å^3
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.09
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 2