6-methyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 472957
• 分子式: C22H22N2O3
• 平均质量: 362.42168
• 单一同位素质量: 362.16304257
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H22N2O3/c1-14-6-7-19-17(10-14)18(12-21(25)24-19)22(26)23-13-15-8-9-27-20-5-3-2-4-16(20)11-15/h2-7,10,12,15H,8-9,11,13H2,1H3,(H,23,26)(H,24,25)
• InChIKey: PIJDTAMKOGGPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-methyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-quinoline-4-carboxamide
• 别名: 6-methyl-2-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.620758
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2098556
• LogD (pH = 7.4): 3.2098558
• Log P: 3.209856
• 摩尔折射率: 106.2103 cm^3
• 极化性: 39.70528 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.66
• 极化表面积: 71.19 Å^2
• 可自由旋转的化学键: 3