(3Z,4Z)-3-(butan-2-ylidene)-4-[(1-methyl-1H-indol-3-yl)methylidene]oxolane-2,5-dione

• ChemBase编号: 188076
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: C\1(=C\c2cn(c3c2cccc3)C)/C(=C(/CC)\C)/C(=O)OC1=O
• Canonical SMILES: CC/C(=C/1\C(=O)OC(=O)\C1=C/c1cn(c2c1cccc2)C)/C
• InChI: InChI=1S/C18H17NO3/c1-4-11(2)16-14(17(20)22-18(16)21)9-12-10-19(3)15-8-6-5-7-13(12)15/h5-10H,4H2,1-3H3/b14-9-,16-11-
• InChIKey: RNPMGBMTPMCLQC-NDNZGNGMSA-N

名称和登记号

名称

• IUPAC标准名: (3Z,4Z)-3-(butan-2-ylidene)-4-[(1-methyl-1H-indol-3-yl)methylidene]oxolane-2,5-dione
• IUPAC传统名: (3Z,4Z)-3-(butan-2-ylidene)-4-[(1-methylindol-3-yl)methylidene]oxolane-2,5-dione

登记号

• PubChem SID: 164243986
• PubChem CID: 6306881

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.105113
• LogD (pH = 7.4): 4.105113
• Log P: 4.105113
• 摩尔折射率: 85.3956 cm^3
• 极化性: 33.57341 Å^3
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds