3-hydroxy-1-methyl-3-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 190642
• 分子式: C19H17NO3
• 平均质量: 307.34318
• 单一同位素质量: 307.12084341
• SMILES: C1(C(=O)N(c2c1cccc2)C)(CC(=O)/C=C/c1ccccc1)O
• Canonical SMILES: O=C(CC1(O)c2ccccc2N(C1=O)C)/C=C/c1ccccc1
• InChI: InChI=1S/C19H17NO3/c1-20-17-10-6-5-9-16(17)19(23,18(20)22)13-15(21)12-11-14-7-3-2-4-8-14/h2-12,23H,13H2,1H3/b12-11+
• InChIKey: QBIWXBIFXGLHSQ-VAWYXSNFSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-methyl-3-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: 3-hydroxy-1-methyl-3-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]indol-2-one

登记号

• PubChem SID: 164246552
• PubChem CID: 5824417

理论计算性质

• Acid pKa: 11.686056
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.700969
• LogD (pH = 7.4): 2.7009468
• Log P: 2.7009692
• 摩尔折射率: 88.755 cm^3
• 极化性: 33.794674 Å^3
• 极化表面积: 57.61 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: Derivatives & analogs of Natural Compounds