4-[(benzyloxy)methyl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 372280
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: c12NC(=O)CC(c1cc(c(c2)O)OC)COCc1ccccc1
• Canonical SMILES: COc1cc2C(COCc3ccccc3)CC(=O)Nc2cc1O
• InChI: InChI=1S/C18H19NO4/c1-22-17-8-14-13(7-18(21)19-15(14)9-16(17)20)11-23-10-12-5-3-2-4-6-12/h2-6,8-9,13,20H,7,10-11H2,1H3,(H,19,21)
• InChIKey: RMCLPLNASFGYMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(benzyloxy)methyl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[(benzyloxy)methyl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(benzyloxy)methyl]-7-hydroxy-6-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.617703
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3512433
• LogD (pH = 7.4): 2.3486714
• Log P: 2.3512762
• 摩尔折射率: 88.3941 cm^3
• 极化性: 33.409573 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.4
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 5