N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 641254
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)c1cc2CCCCc2n(c1=O)C
• InChI: InChI=1S/C22H26N2O3/c1-24-19-9-4-3-6-16(19)11-18(22(24)26)21(25)23-13-17-10-14-7-5-8-15(14)12-20(17)27-2/h10-12H,3-9,13H2,1-2H3,(H,23,25)
• InChIKey: GEGXAJAUALPFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.121796
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7678008
• LogD (pH = 7.4): 2.767801
• Log P: 2.767801
• 摩尔折射率: 107.1161 cm^3
• 极化性: 40.057438 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.2
• LOG S: -4.61
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4