7-hydroxy-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 743636
• 分子式: C20H21NO5
• 平均质量: 355.38444
• 单一同位素质量: 355.14197278
• SMILES: C1(c2c(NC(=O)C1)cc(c(c2)C)O)c1c(cc2c(c1)OCCCO2)OC
• Canonical SMILES: COc1cc2OCCCOc2cc1C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C20H21NO5/c1-11-6-13-12(8-20(23)21-15(13)9-16(11)22)14-7-18-19(10-17(14)24-2)26-5-3-4-25-18/h6-7,9-10,12,22H,3-5,8H2,1-2H3,(H,21,23)
• InChIKey: DUTFJQVZFWNAGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535358
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5626793
• LogD (pH = 7.4): 2.559569
• Log P: 2.5627189
• 摩尔折射率: 98.1376 cm^3
• 极化性: 36.966125 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.77
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 2