4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-methyl-2,3,5,6,7,8-hexahydroisoquinolin-3-one

• ChemBase编号: 187726
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: c1(c2c(c([nH]c1=O)C)CCCC2)C(=O)/C=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)c1c(=O)[nH]c(c2c1CCCC2)C
• InChI: InChI=1S/C20H21NO3/c1-13-16-5-3-4-6-17(16)19(20(23)21-13)18(22)12-9-14-7-10-15(24-2)11-8-14/h7-12H,3-6H2,1-2H3,(H,21,23)/b12-9+
• InChIKey: CGVSMYHKXVNCGP-FMIVXFBMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-methyl-2,3,5,6,7,8-hexahydroisoquinolin-3-one
• IUPAC传统名: 4-[(2E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-methyl-5,6,7,8-tetrahydro-2H-isoquinolin-3-one

登记号

• PubChem SID: 164243636
• PubChem CID: 5339343

理论计算性质

• Acid pKa: 11.511125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2496974
• LogD (pH = 7.4): 3.2496681
• Log P: 3.249698
• 摩尔折射率: 96.333 cm^3
• 极化性: 35.95661 Å^3
• 极化表面积: 55.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds