(3Z)-1-(2H-1,3-benzodioxol-5-yl)-3-[(5-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione

• ChemBase编号: 225041
• 分子式: C21H16N2O5
• 平均质量: 376.36214
• 单一同位素质量: 376.10592162
• SMILES: N1(C(=O)/C(=C\c2c3c([nH]c2)ccc(c3)OC)/CC1=O)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)/C=C\1/CC(=O)N(C1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H16N2O5/c1-26-15-3-4-17-16(9-15)13(10-22-17)6-12-7-20(24)23(21(12)25)14-2-5-18-19(8-14)28-11-27-18/h2-6,8-10,22H,7,11H2,1H3/b12-6-
• InChIKey: SMNCCSJCTMNYNP-SDQBBNPISA-N

名称和登记号

名称

• IUPAC标准名: (3Z)-1-(2H-1,3-benzodioxol-5-yl)-3-[(5-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione
• IUPAC传统名: (3Z)-1-(2H-1,3-benzodioxol-5-yl)-3-[(5-methoxy-1H-indol-3-yl)methylidene]pyrrolidine-2,5-dione

登记号

• PubChem SID: 164280951
• PubChem CID: 52905637

理论计算性质

• Acid pKa: 16.323244
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5069308
• LogD (pH = 7.4): 2.5069337
• Log P: 2.5069337
• 摩尔折射率: 100.4187 cm^3
• 极化性: 39.678932 Å^3
• 极化表面积: 80.86 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