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

• ChemBase编号: 224043
• 分子式: C20H18ClNO3
• 平均质量: 355.81482
• 单一同位素质量: 355.09752112
• SMILES: C\1(=C/c2cc(c(OCC(=C)C)cc2)OC)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: COc1cc(ccc1OCC(=C)C)/C=C/1\C(=O)Nc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H18ClNO3/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/h4-10H,1,11H2,2-3H3,(H,22,23)/b16-8-
• InChIKey: VCXIIFLEHAZXNC-PXNMLYILSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279953
• PubChem CID: 49652690

理论计算性质

• Acid pKa: 11.104169
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5285425
• LogD (pH = 7.4): 4.528462
• Log P: 4.5285435
• 摩尔折射率: 100.9072 cm^3
• 极化性: 37.993538 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 5
• 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