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

• ChemBase编号: 223535
• 分子式: C20H20ClNO3
• 平均质量: 357.8307
• 单一同位素质量: 357.11317119
• SMILES: C1(=O)Nc2c(C1Cc1cc(c(OCC(=C)C)cc1)OC)ccc(c2)Cl
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)CC1C(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H20ClNO3/c1-12(2)11-25-18-7-4-13(9-19(18)24-3)8-16-15-6-5-14(21)10-17(15)22-20(16)23/h4-7,9-10,16H,1,8,11H2,2-3H3,(H,22,23)
• InChIKey: NNQYRGHKPCVDGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 6-chloro-3-({3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)-1,3-dihydroindol-2-one

登记号

• PubChem SID: 164279445
• PubChem CID: 49652301

理论计算性质

• Acid pKa: 13.021565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4567223
• LogD (pH = 7.4): 4.4567213
• Log P: 4.4567223
• 摩尔折射率: 100.0313 cm^3
• 极化性: 38.094635 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