6-methoxy-N-(2-methylpropyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 601992
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)OC)N(Cc1ncccc1)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)N(Cc1ccccn1)CC(C)C
• InChI: InChI=1S/C21H25N3O3/c1-14(2)12-24(13-15-6-4-5-9-22-15)21(26)18-11-20(25)23-19-8-7-16(27-3)10-17(18)19/h4-10,14,18H,11-13H2,1-3H3,(H,23,25)
• InChIKey: HJBXQILAPSYMIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-(2-methylpropyl)-2-oxo-N-(pyridin-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-(2-methylpropyl)-2-oxo-N-(pyridin-2-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-isobutyl-6-methoxy-2-oxo-N-(2-pyridinylmethyl)-1,2,3,4-tetrahydro-4-quinolinecarboxamide

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): 2.0369914
• LogD (pH = 7.4): 2.0544498
• Log P: 2.0546775
• 摩尔折射率: 104.1823 cm^3
• 极化性: 39.786514 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.01
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6