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

• ChemBase编号: 720527
• 分子式: C22H25NO5
• 平均质量: 383.4376
• 单一同位素质量: 383.17327291
• SMILES: c12c(C(c3cc(c(c(c3)CC=C)OC)OCC)CC(=O)N1)cc(c(c2)O)OC
• Canonical SMILES: C=CCc1cc(cc(c1OC)OCC)C1CC(=O)Nc2c1cc(OC)c(c2)O
• InChI: InChI=1S/C22H25NO5/c1-5-7-13-8-14(9-20(28-6-2)22(13)27-4)15-11-21(25)23-17-12-18(24)19(26-3)10-16(15)17/h5,8-10,12,15,24H,1,6-7,11H2,2-4H3,(H,23,25)
• InChIKey: UVRHOUMOULMDLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.614969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.6162083
• LogD (pH = 7.4): 3.6136205
• Log P: 3.6162415
• 摩尔折射率: 109.2359 cm^3
• 极化性: 41.194096 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.51
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7