(2E)-1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 192170
• 分子式: C28H30N2O4
• 平均质量: 458.5488
• 单一同位素质量: 458.22055745
• SMILES: N1(c2c(C(CC1C)Nc1ccccc1)cccc2)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)N2C(C)CC(c3c2cccc3)Nc2ccccc2)cc(c1OC)OC
• InChI: InChI=1S/C28H30N2O4/c1-19-16-23(29-21-10-6-5-7-11-21)22-12-8-9-13-24(22)30(19)27(31)15-14-20-17-25(32-2)28(34-4)26(18-20)33-3/h5-15,17-19,23,29H,16H2,1-4H3/b15-14+
• InChIKey: XJFHUTJCTVYBPI-CCEZHUSRSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[2-methyl-4-(phenylamino)-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164248080
• PubChem CID: 5736738

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5168943
• LogD (pH = 7.4): 4.523385
• Log P: 4.5234685
• 摩尔折射率: 135.6345 cm^3
• 极化性: 51.401585 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds