3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 223979
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: C1(=O)Nc2c(C1Cc1cc(c(OCC(=C)C)cc1)OC)cccc2
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)CC1C(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H21NO3/c1-13(2)12-24-18-9-8-14(11-19(18)23-3)10-16-15-6-4-5-7-17(15)21-20(16)22/h4-9,11,16H,1,10,12H2,2-3H3,(H,21,22)
• InChIKey: ULZRJSJDSSHRKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,3-dihydroindol-2-one

登记号

• PubChem SID: 164279889
• PubChem CID: 49652638

理论计算性质

• Acid pKa: 13.252448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8526776
• LogD (pH = 7.4): 3.852677
• Log P: 3.8526776
• 摩尔折射率: 95.2265 cm^3
• 极化性: 36.230858 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 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