8-methoxy-2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 366945
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c12NC(=O)CC(c1cccc2OC)C(=O)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: COc1cccc2c1NC(=O)CC2C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H24N2O3/c1-27-19-8-4-7-17-18(12-20(25)24-21(17)19)22(26)23-13-14-9-10-15-5-2-3-6-16(15)11-14/h4,7-11,18H,2-3,5-6,12-13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: XGTLRFDQVGIMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 8-methoxy-2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 8-methoxy-2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2091675
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1751528
• LogD (pH = 7.4): 3.1751466
• Log P: 3.1751528
• 摩尔折射率: 105.7027 cm^3
• 极化性: 39.79898 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.46
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 4