(3Z)-3-({[3-(hydroxymethyl)phenyl]amino}methylidene)-1-methyl-2,3-dihydro-1H-indol-2-one

• ChemBase编号: 192498
• 分子式: C17H16N2O2
• 平均质量: 280.32114
• 单一同位素质量: 280.12117776
• SMILES: C\1(=C/Nc2cc(CO)ccc2)/C(=O)N(c2c1cccc2)C
• Canonical SMILES: OCc1cccc(c1)N/C=C\1/c2ccccc2N(C1=O)C
• InChI: InChI=1S/C17H16N2O2/c1-19-16-8-3-2-7-14(16)15(17(19)21)10-18-13-6-4-5-12(9-13)11-20/h2-10,18,20H,11H2,1H3/b15-10-
• InChIKey: IUCTYLHBCFRFLH-GDNBJRDFSA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-3-({[3-(hydroxymethyl)phenyl]amino}methylidene)-1-methyl-2,3-dihydro-1H-indol-2-one
• IUPAC传统名: (3Z)-3-({[3-(hydroxymethyl)phenyl]amino}methylidene)-1-methylindol-2-one

登记号

• PubChem SID: 164248408
• PubChem CID: 5408513

理论计算性质

• Acid pKa: 15.074128
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6026968
• LogD (pH = 7.4): 1.6026969
• Log P: 1.6026969
• 摩尔折射率: 83.8628 cm^3
• 极化性: 31.172405 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3
• 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