4-[(1E)-1-(5-chloro-2-hydroxyphenyl)prop-1-en-2-yl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 649343
• 分子式: C19H18ClNO4
• 平均质量: 359.80352
• 单一同位素质量: 359.09243574
• SMILES: c12c(C(/C(=C/c3c(ccc(c3)Cl)O)/C)CC(=O)N1)cc(c(c2)O)OC
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2/C(=C/c1cc(Cl)ccc1O)/C
• InChI: InChI=1S/C19H18ClNO4/c1-10(5-11-6-12(20)3-4-16(11)22)13-8-19(24)21-15-9-17(23)18(25-2)7-14(13)15/h3-7,9,13,22-23H,8H2,1-2H3,(H,21,24)/b10-5+
• InChIKey: MYEVPHNSSBSHCX-BJMVGYQFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1E)-1-(5-chloro-2-hydroxyphenyl)prop-1-en-2-yl]-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-[(1E)-1-(5-chloro-2-hydroxyphenyl)prop-1-en-2-yl]-7-hydroxy-6-methoxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(E)-2-(5-chloro-2-hydroxyphenyl)-1-methylvinyl]-7-hydroxy-6-methoxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 8.739876
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6297133
• LogD (pH = 7.4): 3.61057
• Log P: 3.6299617
• 摩尔折射率: 98.6599 cm^3
• 极化性: 36.876247 Å^3
• 极化表面积: 78.79 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: 4
• 质子供体: 3
• Log P: 3.43
• LOG S: -4.17
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3