7-hydroxy-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 691803
• 分子式: C20H19NO3
• 平均质量: 321.36976
• 单一同位素质量: 321.13649347
• SMILES: c12c(C(CC(=O)N1)c1ccc(C#CCCO)cc1)cc(c(c2)O)C
• Canonical SMILES: OCCC#Cc1ccc(cc1)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C20H19NO3/c1-13-10-17-16(11-20(24)21-18(17)12-19(13)23)15-7-5-14(6-8-15)4-2-3-9-22/h5-8,10,12,16,22-23H,3,9,11H2,1H3,(H,21,24)
• InChIKey: SUDKICMAXBINQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535424
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1424136
• LogD (pH = 7.4): 3.139304
• Log P: 3.1424534
• 摩尔折射率: 93.0544 cm^3
• 极化性: 35.154285 Å^3
• 极化表面积: 69.56 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: 3
• Log P: 1.98
• LOG S: -3.23
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4