6-methoxy-2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 703848
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12C(C(=O)NCCCCc3ncccc3)CC(=O)Nc1ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c1-26-15-8-9-18-16(12-15)17(13-19(24)23-18)20(25)22-11-5-3-7-14-6-2-4-10-21-14/h2,4,6,8-10,12,17H,3,5,7,11,13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: VJJWNMQKEFZBKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-2-oxo-N-[4-(pyridin-2-yl)butyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-2-oxo-N-[4-(pyridin-2-yl)butyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-2-oxo-N-[4-(2-pyridinyl)butyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.181258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2243277
• LogD (pH = 7.4): 1.5504237
• Log P: 1.5569408
• 摩尔折射率: 99.5968 cm^3
• 极化性: 37.874302 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -1.33
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 7